N-[2-[(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-3-carboxamide;N-[2-(azonan-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide

C64H71F9N8O2S3 — CID 161169631

IUPACN-[2-[(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-3-carboxamide;N-[2-(azonan-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
SMILESFC(F)(F)c1ccc(C2CC[C@H]3CCCC[C@@H]3C2)c(NC(=S)c2ccncc2)c1.O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCCCC1)c1ccsc1.O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCCCCC1)c1ccncc1
InChIInChI=1S/C23H25F3N2S.C21H24F3N3O.C20H22F3N3OS2/c24-23(25,26)19-7-8-20(18-6-5-15-3-1-2-4-17(15)13-18)21(14-19)28-22(29)16-9-11-27-12-10-16;22-21(23,24)17-7-8-19(27-13-5-3-1-2-4-6-14-27)18(15-17)26-20(28)16-9-11-25-12-10-16;21-20(22,23)15-6-7-17(26-9-4-2-1-3-5-10-26)16(12-15)24-19(28)25-18(27)14-8-11-29-13-14/h7-12,14-15,17-18H,1-6,13H2,(H,28,29);7-12,15H,1-6,13-14H2,(H,26,28);6-8,11-13H,1-5,9-10H2,(H2,24,25,27,28)/t15-,17-,18?;;/m1../s1
InChIKeyUQZXLOPQKLBJHA-OTDWUGOUSA-N
MW1251.51 g/mol
LogP18.14
Rot. Bonds9

About N-[2-[(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-3-carboxamide;N-[2-(azonan-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide

N-[2-[(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-3-carboxamide;N-[2-(azonan-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide (PubChem CID 161169631) has the molecular formula C64H71F9N8O2S3 and a molecular weight of 1251.51 g/mol. Its IUPAC name is N-[2-[(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-3-carboxamide;N-[2-(azonan-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-3-carboxamide;N-[2-(azonan-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
PubChem CID161169631
Molecular FormulaC64H71F9N8O2S3
Molecular Weight1251.51 g/mol
Exact Mass1250.47
IUPAC NameN-[2-[(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-3-carboxamide;N-[2-(azonan-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
SMILESFC(F)(F)c1ccc(C2CC[C@H]3CCCC[C@@H]3C2)c(NC(=S)c2ccncc2)c1.O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCCCC1)c1ccsc1.O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCCCCC1)c1ccncc1
InChIInChI=1S/C23H25F3N2S.C21H24F3N3O.C20H22F3N3OS2/c24-23(25,26)19-7-8-20(18-6-5-15-3-1-2-4-17(15)13-18)21(14-19)28-22(29)16-9-11-27-12-10-16;22-21(23,24)17-7-8-19(27-13-5-3-1-2-4-6-14-27)18(15-17)26-20(28)16-9-11-25-12-10-16;21-20(22,23)15-6-7-17(26-9-4-2-1-3-5-10-26)16(12-15)24-19(28)25-18(27)14-8-11-29-13-14/h7-12,14-15,17-18H,1-6,13H2,(H,28,29);7-12,15H,1-6,13-14H2,(H,26,28);6-8,11-13H,1-5,9-10H2,(H2,24,25,27,28)/t15-,17-,18?;;/m1../s1
InChIKeyUQZXLOPQKLBJHA-OTDWUGOUSA-N
XLogP18.14
TPSA114.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001251.51
LogP ≤ 518.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2-[(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-3-carboxamide;N-[2-(azonan-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide
CID 87200120
3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17307915
N-[2-(2-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 23149642
N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide
CID 143868597
3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3425044
4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3772412
4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride
CID 2940868
4-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;dihydrochloride
CID 119828240
N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 5089451
4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421990
N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 953308
N-(5-chloro-2-piperidin-1-ylphenyl)pyridine-4-carboxamide
CID 23149647

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-3-carboxamide;N-[2-(azonan-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[2-[(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-3-carboxamide;N-[2-(azonan-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide (CID 161169631) is N-[2-[(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-3-carboxamide;N-[2-(azonan-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-3-carboxamide;N-[2-(azonan-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-[(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-3-carboxamide;N-[2-(azonan-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide is FC(F)(F)c1ccc(C2CC[C@H]3CCCC[C@@H]3C2)c(NC(=S)c2ccncc2)c1.O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCCCC1)c1ccsc1.O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCCCCC1)c1ccncc1.
What is the InChIKey of N-[2-[(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-3-carboxamide;N-[2-(azonan-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide?
The InChIKey is UQZXLOPQKLBJHA-OTDWUGOUSA-N. The full InChI is InChI=1S/C23H25F3N2S.C21H24F3N3O.C20H22F3N3OS2/c24-23(25,26)19-7-8-20(18-6-5-15-3-1-2-4-17(15)13-18)21(14-19)28-22(29)16-9-11-27-12-10-16;22-21(23,24)17-7-8-19(27-13-5-3-1-2-4-6-14-27)18(15-17)26-20(28)16-9-11-25-12-10-16;21-20(22,23)15-6-7-17(26-9-4-2-1-3-5-10-26)16(12-15)24-19(28)25-18(27)14-8-11-29-13-14/h7-12,14-15,17-18H,1-6,13H2,(H,28,29);7-12,15H,1-6,13-14H2,(H,26,28);6-8,11-13H,1-5,9-10H2,(H2,24,25,27,28)/t15-,17-,18?;;/m1../s1.
What are the key properties of N-[2-[(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-3-carboxamide;N-[2-(azonan-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide?
N-[2-[(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-3-carboxamide;N-[2-(azonan-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide has a molecular weight of 1251.51 g/mol, XLogP of 18.14, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide;N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]thiophene-3-carboxamide;N-[2-(azonan-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 161169631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).