1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide

C31H35F6N3O3 — CID 87620656

IUPAC1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N2CCC(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3)C2)CC1
InChIInChI=1S/C31H35F6N3O3/c1-19(23-15-24(30(32,33)34)17-25(16-23)31(35,36)37)38(3)29(43)26-11-14-40(18-27(26)21-7-5-4-6-8-21)28(42)22-9-12-39(13-10-22)20(2)41/h4-8,15-17,19,22,26-27H,9-14,18H2,1-3H3/t19-,26?,27?/m1/s1
InChIKeyQSWGLISEDATUAY-LWRMFSKNSA-N
MW611.63 g/mol
LogP6.13
Rot. Bonds5

About 1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide

1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide (PubChem CID 87620656) has the molecular formula C31H35F6N3O3 and a molecular weight of 611.63 g/mol. Its IUPAC name is 1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide
PubChem CID87620656
Molecular FormulaC31H35F6N3O3
Molecular Weight611.63 g/mol
Exact Mass611.26
IUPAC Name1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N2CCC(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3)C2)CC1
InChIInChI=1S/C31H35F6N3O3/c1-19(23-15-24(30(32,33)34)17-25(16-23)31(35,36)37)38(3)29(43)26-11-14-40(18-27(26)21-7-5-4-6-8-21)28(42)22-9-12-39(13-10-22)20(2)41/h4-8,15-17,19,22,26-27H,9-14,18H2,1-3H3/t19-,26?,27?/m1/s1
InChIKeyQSWGLISEDATUAY-LWRMFSKNSA-N
XLogP6.13
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.63
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 16757297
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methylpiperidine-4-carboxamide
CID 140531352
(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-N-methylpiperidine-4-carboxamide
CID 57398783
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenyl-1-(piperidine-4-carbonyl)piperidine-4-carboxamide
CID 87728828
1-(1-acetylpiperidine-4-carbonyl)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-5-phenyl-3,6-dihydro-2H-pyridine-4-carboxamide
CID 87619223
(3R,4R)-1-(4-acetylpiperazine-1-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 87619247
1-[4-[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 87677296
[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid
CID 87795344
2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 86606051
[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone
CID 87795079
(4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone
CID 86606055
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 68937477

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide (CID 87620656) is 1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N2CCC(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3)C2)CC1.
What is the InChIKey of 1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
The InChIKey is QSWGLISEDATUAY-LWRMFSKNSA-N. The full InChI is InChI=1S/C31H35F6N3O3/c1-19(23-15-24(30(32,33)34)17-25(16-23)31(35,36)37)38(3)29(43)26-11-14-40(18-27(26)21-7-5-4-6-8-21)28(42)22-9-12-39(13-10-22)20(2)41/h4-8,15-17,19,22,26-27H,9-14,18H2,1-3H3/t19-,26?,27?/m1/s1.
What are the key properties of 1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide has a molecular weight of 611.63 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 87620656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).