(2S)-N-[4-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-1-phenylcyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide

C37H43F6N3O — CID 87889011

IUPAC(2S)-N-[4-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-1-phenylcyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](C(=O)NC1(c2ccccc2)CCC(N2CCC(Cc3ccccc3)(N(C)C)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C37H43F6N3O/c1-26(28-22-30(36(38,39)40)24-31(23-28)37(41,42)43)33(47)44-35(29-12-8-5-9-13-29)16-14-32(15-17-35)46-20-18-34(19-21-46,45(2)3)25-27-10-6-4-7-11-27/h4-13,22-24,26,32H,14-21,25H2,1-3H3,(H,44,47)/t26-,32?,35?/m0/s1
InChIKeyWNEPYFANVLQXEX-GMKKNEITSA-N
MW659.76 g/mol
LogP8.42
Rot. Bonds8

About (2S)-N-[4-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-1-phenylcyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide

(2S)-N-[4-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-1-phenylcyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide (PubChem CID 87889011) has the molecular formula C37H43F6N3O and a molecular weight of 659.76 g/mol. Its IUPAC name is (2S)-N-[4-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-1-phenylcyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-1-phenylcyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide
PubChem CID87889011
Molecular FormulaC37H43F6N3O
Molecular Weight659.76 g/mol
Exact Mass659.33
IUPAC Name(2S)-N-[4-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-1-phenylcyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](C(=O)NC1(c2ccccc2)CCC(N2CCC(Cc3ccccc3)(N(C)C)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C37H43F6N3O/c1-26(28-22-30(36(38,39)40)24-31(23-28)37(41,42)43)33(47)44-35(29-12-8-5-9-13-29)16-14-32(15-17-35)46-20-18-34(19-21-46,45(2)3)25-27-10-6-4-7-11-27/h4-13,22-24,26,32H,14-21,25H2,1-3H3,(H,44,47)/t26-,32?,35?/m0/s1
InChIKeyWNEPYFANVLQXEX-GMKKNEITSA-N
XLogP8.42
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.76
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(3-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide
CID 73014059
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide
CID 10145348
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(dimethylamino)methyl]-1-phenylcyclohexyl]propanamide
CID 87889049
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(hydroxymethyl)-1-phenylcyclohexyl]propanamide
CID 87889310
N-[4-(4-benzylpiperidin-1-yl)-1-phenylcyclohexyl]-2-[3,5-bis(2,2,2-trifluoroethyl)phenyl]propanamide
CID 21050499
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide
CID 87889350
N-(4-azido-1-phenylcyclohexyl)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide
CID 91405620
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide
CID 87889157
(2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide
CID 87939967
2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[1-phenyl-4-[4-(2H-pyran-5-yl)piperazin-1-yl]cyclohexyl]acetamide;hydrochloride
CID 21050488
N-[3-[3,5-bis(trifluoromethyl)phenyl]but-1-en-2-yl]-4-methyl-1-phenylcyclohexan-1-amine
CID 142096826
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide
CID 91135831

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-1-phenylcyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-N-[4-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-1-phenylcyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide (CID 87889011) is (2S)-N-[4-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-1-phenylcyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-N-[4-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-1-phenylcyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-N-[4-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-1-phenylcyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide is C[C@H](C(=O)NC1(c2ccccc2)CCC(N2CCC(Cc3ccccc3)(N(C)C)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[4-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-1-phenylcyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide?
The InChIKey is WNEPYFANVLQXEX-GMKKNEITSA-N. The full InChI is InChI=1S/C37H43F6N3O/c1-26(28-22-30(36(38,39)40)24-31(23-28)37(41,42)43)33(47)44-35(29-12-8-5-9-13-29)16-14-32(15-17-35)46-20-18-34(19-21-46,45(2)3)25-27-10-6-4-7-11-27/h4-13,22-24,26,32H,14-21,25H2,1-3H3,(H,44,47)/t26-,32?,35?/m0/s1.
What are the key properties of (2S)-N-[4-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-1-phenylcyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide?
(2S)-N-[4-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-1-phenylcyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide has a molecular weight of 659.76 g/mol, XLogP of 8.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-1-phenylcyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 87889011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).