(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

C110H122F12N12O6 — CID 123612576

IUPAC(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
SMILESC/C(=N/O)C1(O)CC[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)CCC(Nc3ncccn3)CN2)cc(C(F)(F)F)c1.Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@H](Cc3ccccn3)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H33F3N4O.C28H31F3N2O.C26H29F3N4O.C24H29F3N2O3/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;1-20-14-23(17-25(15-20)28(29,30)31)21(2)34-19-27(24-8-4-3-5-9-24)12-11-22(18-33-27)16-26-10-6-7-13-32-26;1-18-13-20(15-22(14-18)26(27,28)29)19(2)34-17-25(21-7-4-3-5-8-21)10-9-23(16-32-25)33-24-30-11-6-12-31-24;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/h3-13,16-20,24,28,38H,14-15,21-22H2,1-2H3;3-10,13-15,17,21-22,33H,11-12,16,18-19H2,1-2H3;3-8,11-15,19,23,32H,9-10,16-17H2,1-2H3,(H,30,31,33);4-8,11-13,17,28,30-31H,9-10,14-15H2,1-3H3/b;;;29-18-/t24-,28?,31-;21-,22-,27-;19-,23?,25-;17-,22-,23?/m1111/s1
InChIKeyAFIDWJIQALFMKM-WZBZQZGGSA-N
MW1936.24 g/mol
LogP24.58
Rot. Bonds28

About (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

(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 (PubChem CID 123612576) has the molecular formula C110H122F12N12O6 and a molecular weight of 1936.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123612576
Molecular FormulaC110H122F12N12O6
Molecular Weight1936.24 g/mol
Exact Mass1934.94
IUPAC Name(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
SMILESC/C(=N/O)C1(O)CC[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)CCC(Nc3ncccn3)CN2)cc(C(F)(F)F)c1.Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@H](Cc3ccccn3)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H33F3N4O.C28H31F3N2O.C26H29F3N4O.C24H29F3N2O3/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;1-20-14-23(17-25(15-20)28(29,30)31)21(2)34-19-27(24-8-4-3-5-9-24)12-11-22(18-33-27)16-26-10-6-7-13-32-26;1-18-13-20(15-22(14-18)26(27,28)29)19(2)34-17-25(21-7-4-3-5-8-21)10-9-23(16-32-25)33-24-30-11-6-12-31-24;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/h3-13,16-20,24,28,38H,14-15,21-22H2,1-2H3;3-10,13-15,17,21-22,33H,11-12,16,18-19H2,1-2H3;3-8,11-15,19,23,32H,9-10,16-17H2,1-2H3,(H,30,31,33);4-8,11-13,17,28,30-31H,9-10,14-15H2,1-3H3/b;;;29-18-/t24-,28?,31-;21-,22-,27-;19-,23?,25-;17-,22-,23?/m1111/s1
InChIKeyAFIDWJIQALFMKM-WZBZQZGGSA-N
XLogP24.58
TPSA217.58 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001936.24
LogP ≤ 524.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

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-[(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 with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-(hexan-2-ylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(5-hydroxypentan-2-ylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]-2-[[(2R)-1,1,1-trifluoropentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(1-methylpiperidin-4-yl)methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-[[(2S)-pentan-2-yl]amino]-5-[5-[(1-propan-2-ylpiperidin-4-ylidene)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 157178366
N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrazin-2-amine;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 157227629
4-Tert-butyl-2-[(tert-butylamino)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]phenol;4-tert-butyl-2-[[tert-butyl(methyl)amino]methyl]-6-(6-methyl-3-pyridinyl)phenol;4-tert-butyl-2-(diethylaminomethyl)-6-(6-methyl-3-pyridinyl)phenol;4-tert-butyl-2-(morpholin-4-ylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;4-tert-butyl-2-[(propan-2-ylamino)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
CID 157257630
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
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
1-tert-butyl-N,N-dimethylpiperidin-3-amine;1-tert-butyl-N,N-dimethylpiperidin-4-amine;4-tert-butylmorpholine;4-tert-butyl-2-phenylmorpholine;1-tert-butyl-3-phenylpiperidine;1-tert-butylpiperidin-3-ol;1-(1-tert-butylpiperidin-4-yl)-N,N-dimethylmethanamine;2-methyl-N-(3-morpholin-4-ylpropyl)propan-2-amine;2-methyl-N-(3-piperidin-1-ylpropyl)propan-2-amine;1-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)benzene;1-[(2-methylpropan-2-yl)oxymethyl]-4-(trifluoromethyl)benzene;2-[(2-methylpropan-2-yl)oxymethyl]-4-(trifluoromethyl)pyridine;2-[(2-methylpropan-2-yl)oxymethyl]-5-(trifluoromethyl)pyridine;2-methyl-N-(pyridin-2-ylmethyl)propan-2-amine;2-methyl-N-(3-pyridin-2-ylpropyl)propan-2-amine
CID 163742856
1-tert-butyl-N,N-dimethylpiperidin-3-amine;1-tert-butyl-N,N-dimethylpiperidin-4-amine;4-tert-butylmorpholine;4-tert-butyl-2-phenylmorpholine;1-tert-butyl-3-phenylpiperidine;1-tert-butylpiperidin-3-ol;1-(1-tert-butylpiperidin-4-yl)-N,N-dimethylmethanamine;2-methyl-N-(3-morpholin-4-ylpropyl)propan-2-amine;2-methyl-N-(3-piperidin-1-ylpropyl)propan-2-amine;1-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)benzene;1-[(2-methylpropan-2-yl)oxymethyl]-4-(trifluoromethyl)benzene;2-[(2-methylpropan-2-yl)oxymethyl]-5-(trifluoromethyl)pyridine;2-methyl-N-(pyridin-2-ylmethyl)propan-2-amine;2-methyl-N-(3-pyridin-2-ylpropyl)propan-2-amine
CID 163803537
5-fluoro-N-methyl-N-[(E)-[5-[3-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
CID 172939470
5-fluoro-N-[(E)-[5-[3-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
CID 172948246
(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-[(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=N/O)C1(O)CC[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)CCC(Nc3ncccn3)CN2)cc(C(F)(F)F)c1.Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@H](Cc3ccccn3)CN2)cc(C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is AFIDWJIQALFMKM-WZBZQZGGSA-N. The full InChI is InChI=1S/C32H33F3N4O.C28H31F3N2O.C26H29F3N4O.C24H29F3N2O3/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;1-20-14-23(17-25(15-20)28(29,30)31)21(2)34-19-27(24-8-4-3-5-9-24)12-11-22(18-33-27)16-26-10-6-7-13-32-26;1-18-13-20(15-22(14-18)26(27,28)29)19(2)34-17-25(21-7-4-3-5-8-21)10-9-23(16-32-25)33-24-30-11-6-12-31-24;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/h3-13,16-20,24,28,38H,14-15,21-22H2,1-2H3;3-10,13-15,17,21-22,33H,11-12,16,18-19H2,1-2H3;3-8,11-15,19,23,32H,9-10,16-17H2,1-2H3,(H,30,31,33);4-8,11-13,17,28,30-31H,9-10,14-15H2,1-3H3/b;;;29-18-/t24-,28?,31-;21-,22-,27-;19-,23?,25-;17-,22-,23?/m1111/s1.
What are the key properties of (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?
(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 has a molecular weight of 1936.24 g/mol, XLogP of 24.58, 28 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123612576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).