(6S)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-ol;1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethanone;(NE)-N-[1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethylidene]hydroxylamine;N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine

C131H149F15N12O9 — CID 172987042

IUPAC(6S)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-ol;1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethanone;(NE)-N-[1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethylidene]hydroxylamine;N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine
SMILESC/C(=N\O)C1(O)CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)NC1.C/C(=N\O)C1CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)NC1.CC(=O)C1CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)NC1.Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CCC(N(c3ccccn3)c3ccccn3)CN2)cc(C(F)(F)F)c1.Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@H](Nc3ccccn3)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H33F3N4O.C27H30F3N3O.C24H29F3N2O3.C24H29F3N2O2.C24H28F3NO2/c1-23-18-25(20-27(19-23)32(33,34)35)24(2)40-22-31(26-10-4-3-5-11-26)15-14-28(21-38-31)39(29-12-6-8-16-36-29)30-13-7-9-17-37-30;1-19-14-21(16-23(15-19)27(28,29)30)20(2)34-18-26(22-8-4-3-5-9-22)12-11-24(17-32-26)33-25-10-6-7-13-31-25;1-16-11-19(13-21(12-16)24(25,26)27)17(2)32-15-22(20-7-5-4-6-8-20)9-10-23(30,14-28-22)18(3)29-31;1-16-11-20(13-22(12-16)24(25,26)27)18(3)31-15-23(21-7-5-4-6-8-21)10-9-19(14-28-23)17(2)29-30;1-16-11-20(13-22(12-16)24(25,26)27)18(3)30-15-23(21-7-5-4-6-8-21)10-9-19(14-28-23)17(2)29/h3-13,16-20,24,28,38H,14-15,21-22H2,1-2H3;3-10,13-16,20,24,32H,11-12,17-18H2,1-2H3,(H,31,33);4-8,11-13,17,28,30-31H,9-10,14-15H2,1-3H3;4-8,11-13,18-19,28,30H,9-10,14-15H2,1-3H3;4-8,11-13,18-19,28H,9-10,14-15H2,1-3H3/b;;29-18+;29-17+;/t24-,28?,31-;20-,24+,26-;17-,22-,23?;2*18-,19?,23-/m11111/s1
InChIKeyCPACRTDAKRDXIZ-PIXHXNOTSA-N
MW2320.68 g/mol
LogP29.98
Rot. Bonds33

About (6S)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-ol;1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethanone;(NE)-N-[1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethylidene]hydroxylamine;N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine

(6S)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-ol;1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethanone;(NE)-N-[1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethylidene]hydroxylamine;N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine (PubChem CID 172987042) has the molecular formula C131H149F15N12O9 and a molecular weight of 2320.68 g/mol. Its IUPAC name is (6S)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-ol;1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethanone;(NE)-N-[1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethylidene]hydroxylamine;N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine.

Molecular Properties

Compound Name(6S)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-ol;1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethanone;(NE)-N-[1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethylidene]hydroxylamine;N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine
PubChem CID172987042
Molecular FormulaC131H149F15N12O9
Molecular Weight2320.68 g/mol
Exact Mass2319.13
IUPAC Name(6S)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-ol;1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethanone;(NE)-N-[1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethylidene]hydroxylamine;N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine
SMILESC/C(=N\O)C1(O)CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)NC1.C/C(=N\O)C1CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)NC1.CC(=O)C1CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)NC1.Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CCC(N(c3ccccn3)c3ccccn3)CN2)cc(C(F)(F)F)c1.Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@H](Nc3ccccn3)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H33F3N4O.C27H30F3N3O.C24H29F3N2O3.C24H29F3N2O2.C24H28F3NO2/c1-23-18-25(20-27(19-23)32(33,34)35)24(2)40-22-31(26-10-4-3-5-11-26)15-14-28(21-38-31)39(29-12-6-8-16-36-29)30-13-7-9-17-37-30;1-19-14-21(16-23(15-19)27(28,29)30)20(2)34-18-26(22-8-4-3-5-9-22)12-11-24(17-32-26)33-25-10-6-7-13-31-25;1-16-11-19(13-21(12-16)24(25,26)27)17(2)32-15-22(20-7-5-4-6-8-20)9-10-23(30,14-28-22)18(3)29-31;1-16-11-20(13-22(12-16)24(25,26)27)18(3)31-15-23(21-7-5-4-6-8-21)10-9-19(14-28-23)17(2)29-30;1-16-11-20(13-22(12-16)24(25,26)27)18(3)30-15-23(21-7-5-4-6-8-21)10-9-19(14-28-23)17(2)29/h3-13,16-20,24,28,38H,14-15,21-22H2,1-2H3;3-10,13-16,20,24,32H,11-12,17-18H2,1-2H3,(H,31,33);4-8,11-13,17,28,30-31H,9-10,14-15H2,1-3H3;4-8,11-13,18-19,28,30H,9-10,14-15H2,1-3H3;4-8,11-13,18-19,28H,9-10,14-15H2,1-3H3/b;;29-18+;29-17+;/t24-,28?,31-;20-,24+,26-;17-,22-,23?;2*18-,19?,23-/m11111/s1
InChIKeyCPACRTDAKRDXIZ-PIXHXNOTSA-N
XLogP29.98
TPSA262.72 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds33
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002320.68
LogP ≤ 529.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6S)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-ol;1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethanone;(NE)-N-[1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethylidene]hydroxylamine;N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine with MolForge

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Related Compounds

(6S)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-ol;2-[[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]methyl]pyridine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine
CID 123612576
(3S,6S)-3-amino-N-methyl-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide;(6S)-N-cyclopropyl-3-hydroxy-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide;(6S)-3-hydroxy-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide;(6S)-3-hydroxy-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;3-isocyano-N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;4-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 158842314
N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]pyridin-2-amine;N-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine
CID 158937026
N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine
CID 159086337
N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine
CID 159086338
(3S,6S)-3-amino-N-methyl-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide;(6S)-N-cyclopropyl-3-hydroxy-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide;(6S)-3-hydroxy-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxamide;(6S)-3-hydroxy-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;3-isocyano-N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine
CID 159124356
1-benzyl-3,6-bis(diethylamino)-4-pyridin-2-ylpiperazine-2,5-diol;benzyl N-[1-[3,6-dibenzyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
CID 160559877
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine
CID 161588400
(6S)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-ol;(NE)-N-[1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethylidene]hydroxylamine;2-[[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]methyl]pyridine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine
CID 172981507

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-ol;1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethanone;(NE)-N-[1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethylidene]hydroxylamine;N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine?
The IUPAC name of (6S)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-ol;1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethanone;(NE)-N-[1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethylidene]hydroxylamine;N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine (CID 172987042) is (6S)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-ol;1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethanone;(NE)-N-[1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethylidene]hydroxylamine;N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine.
What is the SMILES notation for (6S)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-ol;1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethanone;(NE)-N-[1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethylidene]hydroxylamine;N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine?
The canonical SMILES for (6S)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-ol;1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethanone;(NE)-N-[1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethylidene]hydroxylamine;N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine is C/C(=N\O)C1(O)CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)NC1.C/C(=N\O)C1CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)NC1.CC(=O)C1CC[C@@](CO[C@H](C)c2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)NC1.Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CCC(N(c3ccccn3)c3ccccn3)CN2)cc(C(F)(F)F)c1.Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@H](Nc3ccccn3)CN2)cc(C(F)(F)F)c1.
What is the InChIKey of (6S)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-ol;1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethanone;(NE)-N-[1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethylidene]hydroxylamine;N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine?
The InChIKey is CPACRTDAKRDXIZ-PIXHXNOTSA-N. The full InChI is InChI=1S/C32H33F3N4O.C27H30F3N3O.C24H29F3N2O3.C24H29F3N2O2.C24H28F3NO2/c1-23-18-25(20-27(19-23)32(33,34)35)24(2)40-22-31(26-10-4-3-5-11-26)15-14-28(21-38-31)39(29-12-6-8-16-36-29)30-13-7-9-17-37-30;1-19-14-21(16-23(15-19)27(28,29)30)20(2)34-18-26(22-8-4-3-5-9-22)12-11-24(17-32-26)33-25-10-6-7-13-31-25;1-16-11-19(13-21(12-16)24(25,26)27)17(2)32-15-22(20-7-5-4-6-8-20)9-10-23(30,14-28-22)18(3)29-31;1-16-11-20(13-22(12-16)24(25,26)27)18(3)31-15-23(21-7-5-4-6-8-21)10-9-19(14-28-23)17(2)29-30;1-16-11-20(13-22(12-16)24(25,26)27)18(3)30-15-23(21-7-5-4-6-8-21)10-9-19(14-28-23)17(2)29/h3-13,16-20,24,28,38H,14-15,21-22H2,1-2H3;3-10,13-16,20,24,32H,11-12,17-18H2,1-2H3,(H,31,33);4-8,11-13,17,28,30-31H,9-10,14-15H2,1-3H3;4-8,11-13,18-19,28,30H,9-10,14-15H2,1-3H3;4-8,11-13,18-19,28H,9-10,14-15H2,1-3H3/b;;29-18+;29-17+;/t24-,28?,31-;20-,24+,26-;17-,22-,23?;2*18-,19?,23-/m11111/s1.
What are the key properties of (6S)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-ol;1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethanone;(NE)-N-[1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethylidene]hydroxylamine;N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine?
(6S)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-ol;1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethanone;(NE)-N-[1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethylidene]hydroxylamine;N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine has a molecular weight of 2320.68 g/mol, XLogP of 29.98, 33 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-ol;1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethanone;(NE)-N-[1-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]ethylidene]hydroxylamine;N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine;N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-pyridin-2-ylpyridin-2-amine is sourced from PubChem (CID 172987042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).