N-[4-(4-benzylpiperidin-1-yl)-1-phenylcyclohexyl]-2-[3,5-bis(2,2,2-trifluoroethyl)phenyl]propanamide

C37H42F6N2O — CID 21050499

IUPACN-[4-(4-benzylpiperidin-1-yl)-1-phenylcyclohexyl]-2-[3,5-bis(2,2,2-trifluoroethyl)phenyl]propanamide
SMILESCC(C(=O)NC1(c2ccccc2)CCC(N2CCC(Cc3ccccc3)CC2)CC1)c1cc(CC(F)(F)F)cc(CC(F)(F)F)c1
InChIInChI=1S/C37H42F6N2O/c1-26(31-22-29(24-36(38,39)40)21-30(23-31)25-37(41,42)43)34(46)44-35(32-10-6-3-7-11-32)16-12-33(13-17-35)45-18-14-28(15-19-45)20-27-8-4-2-5-9-27/h2-11,21-23,26,28,33H,12-20,24-25H2,1H3,(H,44,46)
InChIKeyDZNKNVMGTLYGGO-UHFFFAOYSA-N
MW644.74 g/mol
LogP8.91
Rot. Bonds9

About N-[4-(4-benzylpiperidin-1-yl)-1-phenylcyclohexyl]-2-[3,5-bis(2,2,2-trifluoroethyl)phenyl]propanamide

N-[4-(4-benzylpiperidin-1-yl)-1-phenylcyclohexyl]-2-[3,5-bis(2,2,2-trifluoroethyl)phenyl]propanamide (PubChem CID 21050499) has the molecular formula C37H42F6N2O and a molecular weight of 644.74 g/mol. Its IUPAC name is N-[4-(4-benzylpiperidin-1-yl)-1-phenylcyclohexyl]-2-[3,5-bis(2,2,2-trifluoroethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperidin-1-yl)-1-phenylcyclohexyl]-2-[3,5-bis(2,2,2-trifluoroethyl)phenyl]propanamide
PubChem CID21050499
Molecular FormulaC37H42F6N2O
Molecular Weight644.74 g/mol
Exact Mass644.32
IUPAC NameN-[4-(4-benzylpiperidin-1-yl)-1-phenylcyclohexyl]-2-[3,5-bis(2,2,2-trifluoroethyl)phenyl]propanamide
SMILESCC(C(=O)NC1(c2ccccc2)CCC(N2CCC(Cc3ccccc3)CC2)CC1)c1cc(CC(F)(F)F)cc(CC(F)(F)F)c1
InChIInChI=1S/C37H42F6N2O/c1-26(31-22-29(24-36(38,39)40)21-30(23-31)25-37(41,42)43)34(46)44-35(32-10-6-3-7-11-32)16-12-33(13-17-35)45-18-14-28(15-19-45)20-27-8-4-2-5-9-27/h2-11,21-23,26,28,33H,12-20,24-25H2,1H3,(H,44,46)
InChIKeyDZNKNVMGTLYGGO-UHFFFAOYSA-N
XLogP8.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.74
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[4-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-1-phenylcyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide
CID 87889011
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-(hydroxymethyl)-1-phenylcyclohexyl]propanamide
CID 87889310
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(3-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide
CID 73014059
(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-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide
CID 87889350
(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
4-(4-benzylpiperidin-1-yl)-1-(4-methoxyphenyl)cyclohexan-1-ol
CID 15233109
N-[1-[(2S,4R)-2-benzylpiperidin-4-yl]-4-phenylpiperidin-4-yl]acetamide;dihydrochloride
CID 142636639
4-(4-benzylpiperidin-1-yl)cyclohexan-1-amine
CID 62806898
3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid
CID 43538761

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperidin-1-yl)-1-phenylcyclohexyl]-2-[3,5-bis(2,2,2-trifluoroethyl)phenyl]propanamide?
The IUPAC name of N-[4-(4-benzylpiperidin-1-yl)-1-phenylcyclohexyl]-2-[3,5-bis(2,2,2-trifluoroethyl)phenyl]propanamide (CID 21050499) is N-[4-(4-benzylpiperidin-1-yl)-1-phenylcyclohexyl]-2-[3,5-bis(2,2,2-trifluoroethyl)phenyl]propanamide.
What is the SMILES notation for N-[4-(4-benzylpiperidin-1-yl)-1-phenylcyclohexyl]-2-[3,5-bis(2,2,2-trifluoroethyl)phenyl]propanamide?
The canonical SMILES for N-[4-(4-benzylpiperidin-1-yl)-1-phenylcyclohexyl]-2-[3,5-bis(2,2,2-trifluoroethyl)phenyl]propanamide is CC(C(=O)NC1(c2ccccc2)CCC(N2CCC(Cc3ccccc3)CC2)CC1)c1cc(CC(F)(F)F)cc(CC(F)(F)F)c1.
What is the InChIKey of N-[4-(4-benzylpiperidin-1-yl)-1-phenylcyclohexyl]-2-[3,5-bis(2,2,2-trifluoroethyl)phenyl]propanamide?
The InChIKey is DZNKNVMGTLYGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F6N2O/c1-26(31-22-29(24-36(38,39)40)21-30(23-31)25-37(41,42)43)34(46)44-35(32-10-6-3-7-11-32)16-12-33(13-17-35)45-18-14-28(15-19-45)20-27-8-4-2-5-9-27/h2-11,21-23,26,28,33H,12-20,24-25H2,1H3,(H,44,46).
What are the key properties of N-[4-(4-benzylpiperidin-1-yl)-1-phenylcyclohexyl]-2-[3,5-bis(2,2,2-trifluoroethyl)phenyl]propanamide?
N-[4-(4-benzylpiperidin-1-yl)-1-phenylcyclohexyl]-2-[3,5-bis(2,2,2-trifluoroethyl)phenyl]propanamide has a molecular weight of 644.74 g/mol, XLogP of 8.91, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperidin-1-yl)-1-phenylcyclohexyl]-2-[3,5-bis(2,2,2-trifluoroethyl)phenyl]propanamide is sourced from PubChem (CID 21050499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).