N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(1-methyl-4-phenylpiperidin-4-yl)acetamide

C25H28F6N2O — CID 87664806

IUPACN-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(1-methyl-4-phenylpiperidin-4-yl)acetamide
SMILESC[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)CC1(c2ccccc2)CCN(C)CC1
InChIInChI=1S/C25H28F6N2O/c1-17(18-13-20(24(26,27)28)15-21(14-18)25(29,30)31)33(3)22(34)16-23(9-11-32(2)12-10-23)19-7-5-4-6-8-19/h4-8,13-15,17H,9-12,16H2,1-3H3/t17-/m0/s1
InChIKeyPPKADJAJJQNDAR-KRWDZBQOSA-N
MW486.50 g/mol
LogP6.30
Rot. Bonds5

About N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(1-methyl-4-phenylpiperidin-4-yl)acetamide

N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(1-methyl-4-phenylpiperidin-4-yl)acetamide (PubChem CID 87664806) has the molecular formula C25H28F6N2O and a molecular weight of 486.50 g/mol. Its IUPAC name is N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(1-methyl-4-phenylpiperidin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(1-methyl-4-phenylpiperidin-4-yl)acetamide
PubChem CID87664806
Molecular FormulaC25H28F6N2O
Molecular Weight486.50 g/mol
Exact Mass486.21
IUPAC NameN-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(1-methyl-4-phenylpiperidin-4-yl)acetamide
SMILESC[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)CC1(c2ccccc2)CCN(C)CC1
InChIInChI=1S/C25H28F6N2O/c1-17(18-13-20(24(26,27)28)15-21(14-18)25(29,30)31)33(3)22(34)16-23(9-11-32(2)12-10-23)19-7-5-4-6-8-19/h4-8,13-15,17H,9-12,16H2,1-3H3/t17-/m0/s1
InChIKeyPPKADJAJJQNDAR-KRWDZBQOSA-N
XLogP6.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.50
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(4-phenylpiperidin-4-yl)acetamide
CID 87666594
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)piperidin-4-yl]-N-methylacetamide
CID 87665080
tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 87665157
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-5-phenyl-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 87620068
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-oxopropyl)-4-phenylpiperidin-1-yl]-2-phenylacetamide
CID 54438814
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylacetamide;hydrochloride
CID 87665368
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide
CID 87733801
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methylpiperidine-1-carboxamide
CID 89088714
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
CID 87881125
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-methylbutanoic acid
CID 87236679
(2R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(2-methylphenyl)piperidine-1-carboxamide
CID 142832462
tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate
CID 87889355

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(1-methyl-4-phenylpiperidin-4-yl)acetamide?
The IUPAC name of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(1-methyl-4-phenylpiperidin-4-yl)acetamide (CID 87664806) is N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(1-methyl-4-phenylpiperidin-4-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(1-methyl-4-phenylpiperidin-4-yl)acetamide?
The canonical SMILES for N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(1-methyl-4-phenylpiperidin-4-yl)acetamide is C[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)CC1(c2ccccc2)CCN(C)CC1.
What is the InChIKey of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(1-methyl-4-phenylpiperidin-4-yl)acetamide?
The InChIKey is PPKADJAJJQNDAR-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28F6N2O/c1-17(18-13-20(24(26,27)28)15-21(14-18)25(29,30)31)33(3)22(34)16-23(9-11-32(2)12-10-23)19-7-5-4-6-8-19/h4-8,13-15,17H,9-12,16H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(1-methyl-4-phenylpiperidin-4-yl)acetamide?
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(1-methyl-4-phenylpiperidin-4-yl)acetamide has a molecular weight of 486.50 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(1-methyl-4-phenylpiperidin-4-yl)acetamide is sourced from PubChem (CID 87664806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).