(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(2-methylphenyl)piperidine-4-carboxamide

C31H35F6N3O3 — CID 57402264

IUPAC(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(2-methylphenyl)piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N2CC[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccccc3C)C2)CC1
InChIInChI=1S/C31H35F6N3O3/c1-19-6-4-5-7-25(19)27-18-40(28(42)22-8-11-39(12-9-22)20(2)41)13-10-26(27)29(43)38(3)17-21-14-23(30(32,33)34)16-24(15-21)31(35,36)37/h4-7,14-16,22,26-27H,8-13,17-18H2,1-3H3/t26-,27+/m0/s1
InChIKeyKVHRINXGSHANGC-RRPNLBNLSA-N
MW611.63 g/mol
LogP5.88
Rot. Bonds5

About (3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(2-methylphenyl)piperidine-4-carboxamide

(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(2-methylphenyl)piperidine-4-carboxamide (PubChem CID 57402264) has the molecular formula C31H35F6N3O3 and a molecular weight of 611.63 g/mol. Its IUPAC name is (3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(2-methylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(2-methylphenyl)piperidine-4-carboxamide
PubChem CID57402264
Molecular FormulaC31H35F6N3O3
Molecular Weight611.63 g/mol
Exact Mass611.26
IUPAC Name(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(2-methylphenyl)piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N2CC[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccccc3C)C2)CC1
InChIInChI=1S/C31H35F6N3O3/c1-19-6-4-5-7-25(19)27-18-40(28(42)22-8-11-39(12-9-22)20(2)41)13-10-26(27)29(43)38(3)17-21-14-23(30(32,33)34)16-24(15-21)31(35,36)37/h4-7,14-16,22,26-27H,8-13,17-18H2,1-3H3/t26-,27+/m0/s1
InChIKeyKVHRINXGSHANGC-RRPNLBNLSA-N
XLogP5.88
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 ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Casopitant
CID 9917021
Figopitant
CID 9914857
1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenyl-3,6-dihydro-2H-pyridine-4-carboxamide
CID 23146876
(3S,4S)-1-[amino(oxo)acetyl]-N-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 25027805
(2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51002993
(R)-Casopitant
CID 51003178
(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide
CID 57391771
(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 57398782
(3S,4S)-1-[amino(oxo)acetyl]-N-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 57402221
Piperidine Derivative, 5k
CID 24776396
Piperidine Derivative, 5l
CID 24776397
Piperidine Derivative, 5n
CID 24776399

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(2-methylphenyl)piperidine-4-carboxamide?
The IUPAC name of (3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(2-methylphenyl)piperidine-4-carboxamide (CID 57402264) is (3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(2-methylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for (3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(2-methylphenyl)piperidine-4-carboxamide?
The canonical SMILES for (3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(2-methylphenyl)piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N2CC[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccccc3C)C2)CC1.
What is the InChIKey of (3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(2-methylphenyl)piperidine-4-carboxamide?
The InChIKey is KVHRINXGSHANGC-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H35F6N3O3/c1-19-6-4-5-7-25(19)27-18-40(28(42)22-8-11-39(12-9-22)20(2)41)13-10-26(27)29(43)38(3)17-21-14-23(30(32,33)34)16-24(15-21)31(35,36)37/h4-7,14-16,22,26-27H,8-13,17-18H2,1-3H3/t26-,27+/m0/s1.
What are the key properties of (3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(2-methylphenyl)piperidine-4-carboxamide?
(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(2-methylphenyl)piperidine-4-carboxamide has a molecular weight of 611.63 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(2-methylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 57402264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).