(4aR,8aS)-7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2-azaspiro[5.5]undecane;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane;3-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-3-yl]propan-1-ol;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine

C105H133F18N35O14S6 — CID 162102915

IUPAC(4aR,8aS)-7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2-azaspiro[5.5]undecane;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane;3-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-3-yl]propan-1-ol;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine
SMILESCS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCC(N3CCC(N)C3)CC2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCC(N3CCNCC3)C2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCC3(CCNCC3)C2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCCC(CCCO)C2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCCC3(CCCCC3)C2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(N2CC[C@H]3CCCO[C@@H]3C2)c1-c1nn[nH]n1
InChIInChI=1S/C19H24F3N5O2S.C18H24F3N7O2S.C17H22F3N7O2S.C17H21F3N6O2S.C17H20F3N5O3S.C17H22F3N5O3S/c1-30(28,29)16-13(19(20,21)22)6-7-14(15(16)17-23-25-26-24-17)27-11-5-10-18(12-27)8-3-2-4-9-18;1-31(29,30)16-13(18(19,20)21)2-3-14(15(16)17-23-25-26-24-17)27-8-5-12(6-9-27)28-7-4-11(22)10-28;1-30(28,29)15-12(17(18,19)20)2-3-13(14(15)16-22-24-25-23-16)27-7-4-11(10-27)26-8-5-21-6-9-26;1-29(27,28)14-11(17(18,19)20)2-3-12(13(14)15-22-24-25-23-15)26-9-6-16(10-26)4-7-21-8-5-16;1-29(26,27)15-11(17(18,19)20)4-5-12(14(15)16-21-23-24-22-16)25-7-6-10-3-2-8-28-13(10)9-25;1-29(27,28)15-12(17(18,19)20)6-7-13(14(15)16-21-23-24-22-16)25-8-2-4-11(10-25)5-3-9-26/h6-7H,2-5,8-12H2,1H3,(H,23,24,25,26);2-3,11-12H,4-10,22H2,1H3,(H,23,24,25,26);2-3,11,21H,4-10H2,1H3,(H,22,23,24,25);2-3,21H,4-10H2,1H3,(H,22,23,24,25);4-5,10,13H,2-3,6-9H2,1H3,(H,21,22,23,24);6-7,11,26H,2-5,8-10H2,1H3,(H,21,22,23,24)/t;;;;10-,13-;/m....1./s1
InChIKeyZFCWBYSAXKGLNY-PXFDAHSGSA-N
MW2643.82 g/mol
LogP12.34
Rot. Bonds23

About (4aR,8aS)-7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2-azaspiro[5.5]undecane;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane;3-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-3-yl]propan-1-ol;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine

(4aR,8aS)-7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2-azaspiro[5.5]undecane;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane;3-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-3-yl]propan-1-ol;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine (PubChem CID 162102915) has the molecular formula C105H133F18N35O14S6 and a molecular weight of 2643.82 g/mol. Its IUPAC name is (4aR,8aS)-7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2-azaspiro[5.5]undecane;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane;3-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-3-yl]propan-1-ol;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine.

Molecular Properties

Compound Name(4aR,8aS)-7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2-azaspiro[5.5]undecane;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane;3-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-3-yl]propan-1-ol;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine
PubChem CID162102915
Molecular FormulaC105H133F18N35O14S6
Molecular Weight2643.82 g/mol
Exact Mass2641.88
IUPAC Name(4aR,8aS)-7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2-azaspiro[5.5]undecane;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane;3-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-3-yl]propan-1-ol;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine
SMILESCS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCC(N3CCC(N)C3)CC2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCC(N3CCNCC3)C2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCC3(CCNCC3)C2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCCC(CCCO)C2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCCC3(CCCCC3)C2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(N2CC[C@H]3CCCO[C@@H]3C2)c1-c1nn[nH]n1
InChIInChI=1S/C19H24F3N5O2S.C18H24F3N7O2S.C17H22F3N7O2S.C17H21F3N6O2S.C17H20F3N5O3S.C17H22F3N5O3S/c1-30(28,29)16-13(19(20,21)22)6-7-14(15(16)17-23-25-26-24-17)27-11-5-10-18(12-27)8-3-2-4-9-18;1-31(29,30)16-13(18(19,20)21)2-3-14(15(16)17-23-25-26-24-17)27-8-5-12(6-9-27)28-7-4-11(22)10-28;1-30(28,29)15-12(17(18,19)20)2-3-13(14(15)16-22-24-25-23-16)27-7-4-11(10-27)26-8-5-21-6-9-26;1-29(27,28)14-11(17(18,19)20)2-3-12(13(14)15-22-24-25-23-15)26-9-6-16(10-26)4-7-21-8-5-16;1-29(26,27)15-11(17(18,19)20)4-5-12(14(15)16-21-23-24-22-16)25-7-6-10-3-2-8-28-13(10)9-25;1-29(27,28)15-12(17(18,19)20)6-7-13(14(15)16-21-23-24-22-16)25-8-2-4-11(10-25)5-3-9-26/h6-7H,2-5,8-12H2,1H3,(H,23,24,25,26);2-3,11-12H,4-10,22H2,1H3,(H,23,24,25,26);2-3,11,21H,4-10H2,1H3,(H,22,23,24,25);2-3,21H,4-10H2,1H3,(H,22,23,24,25);4-5,10,13H,2-3,6-9H2,1H3,(H,21,22,23,24);6-7,11,26H,2-5,8-10H2,1H3,(H,21,22,23,24)/t;;;;10-,13-;/m....1./s1
InChIKeyZFCWBYSAXKGLNY-PXFDAHSGSA-N
XLogP12.34
TPSA637.06 Ų
H-Bond Donors10
H-Bond Acceptors43
Rotatable Bonds23
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002643.82
LogP ≤ 512.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1043

Analyze (4aR,8aS)-7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2-azaspiro[5.5]undecane;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane;3-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-3-yl]propan-1-ol;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine with MolForge

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Related Compounds

1-(cyclohexylmethyl)-4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidine;6-(1,1-difluoroethyl)-3-[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[(3R)-3-hydroxypiperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]piperidine
CID 158761485
6-(1,1-difluoroethyl)-3-[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[(3R)-3-hydroxypiperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;1-[4-(1,1-difluoroethyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]piperidine-3-carboxamide;7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 159951437
3-[(4aR,8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-(2-azaspiro[5.5]undecan-2-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[(1-cyclopentylcyclopropyl)methyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-(2,8-diazaspiro[4.5]decan-8-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-(2,9-diazaspiro[5.5]undecan-9-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-(3-piperidin-4-ylpyrrolidin-1-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 160461328
3-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[4-(3-aminopyrrolidin-1-yl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-(2,8-diazaspiro[4.5]decan-2-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[3-(3-hydroxypropyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 161032113
2,2-dimethyl-N-[[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]propanamide;8-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-8-azaspiro[4.5]decan-4-amine;2-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol;3-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]cyclobutan-1-amine;(3R,4R)-1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyrrolidine-3,4-diol;(3S,4R)-1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyrrolidine-3,4-diol
CID 161201016
6-(1,1-difluoroethyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;1-[4-(1,1-difluoroethyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]piperidine-3-carboxamide
CID 162060388

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2-azaspiro[5.5]undecane;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane;3-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-3-yl]propan-1-ol;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine?
The IUPAC name of (4aR,8aS)-7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2-azaspiro[5.5]undecane;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane;3-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-3-yl]propan-1-ol;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine (CID 162102915) is (4aR,8aS)-7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2-azaspiro[5.5]undecane;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane;3-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-3-yl]propan-1-ol;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine.
What is the SMILES notation for (4aR,8aS)-7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2-azaspiro[5.5]undecane;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane;3-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-3-yl]propan-1-ol;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine?
The canonical SMILES for (4aR,8aS)-7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2-azaspiro[5.5]undecane;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane;3-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-3-yl]propan-1-ol;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine is CS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCC(N3CCC(N)C3)CC2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCC(N3CCNCC3)C2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCC3(CCNCC3)C2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCCC(CCCO)C2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCCC3(CCCCC3)C2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(N2CC[C@H]3CCCO[C@@H]3C2)c1-c1nn[nH]n1.
What is the InChIKey of (4aR,8aS)-7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2-azaspiro[5.5]undecane;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane;3-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-3-yl]propan-1-ol;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine?
The InChIKey is ZFCWBYSAXKGLNY-PXFDAHSGSA-N. The full InChI is InChI=1S/C19H24F3N5O2S.C18H24F3N7O2S.C17H22F3N7O2S.C17H21F3N6O2S.C17H20F3N5O3S.C17H22F3N5O3S/c1-30(28,29)16-13(19(20,21)22)6-7-14(15(16)17-23-25-26-24-17)27-11-5-10-18(12-27)8-3-2-4-9-18;1-31(29,30)16-13(18(19,20)21)2-3-14(15(16)17-23-25-26-24-17)27-8-5-12(6-9-27)28-7-4-11(22)10-28;1-30(28,29)15-12(17(18,19)20)2-3-13(14(15)16-22-24-25-23-16)27-7-4-11(10-27)26-8-5-21-6-9-26;1-29(27,28)14-11(17(18,19)20)2-3-12(13(14)15-22-24-25-23-15)26-9-6-16(10-26)4-7-21-8-5-16;1-29(26,27)15-11(17(18,19)20)4-5-12(14(15)16-21-23-24-22-16)25-7-6-10-3-2-8-28-13(10)9-25;1-29(27,28)15-12(17(18,19)20)6-7-13(14(15)16-21-23-24-22-16)25-8-2-4-11(10-25)5-3-9-26/h6-7H,2-5,8-12H2,1H3,(H,23,24,25,26);2-3,11-12H,4-10,22H2,1H3,(H,23,24,25,26);2-3,11,21H,4-10H2,1H3,(H,22,23,24,25);2-3,21H,4-10H2,1H3,(H,22,23,24,25);4-5,10,13H,2-3,6-9H2,1H3,(H,21,22,23,24);6-7,11,26H,2-5,8-10H2,1H3,(H,21,22,23,24)/t;;;;10-,13-;/m....1./s1.
What are the key properties of (4aR,8aS)-7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2-azaspiro[5.5]undecane;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane;3-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-3-yl]propan-1-ol;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine?
(4aR,8aS)-7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2-azaspiro[5.5]undecane;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane;3-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-3-yl]propan-1-ol;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine has a molecular weight of 2643.82 g/mol, XLogP of 12.34, 23 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2-azaspiro[5.5]undecane;2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane;3-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-3-yl]propan-1-ol;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine;1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine is sourced from PubChem (CID 162102915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).