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

C30H33F6N3O3 — CID 57398782

IUPAC(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-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](c3ccccc3)C2)CC1
InChIInChI=1S/C30H33F6N3O3/c1-19(40)38-11-8-22(9-12-38)27(41)39-13-10-25(26(18-39)21-6-4-3-5-7-21)28(42)37(2)17-20-14-23(29(31,32)33)16-24(15-20)30(34,35)36/h3-7,14-16,22,25-26H,8-13,17-18H2,1-2H3/t25-,26+/m1/s1
InChIKeySDDBLBQPFQWQTQ-FTJBHMTQSA-N
MW597.60 g/mol
LogP5.57
Rot. Bonds5

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

(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide (PubChem CID 57398782) has the molecular formula C30H33F6N3O3 and a molecular weight of 597.60 g/mol. Its IUPAC name is (3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
PubChem CID57398782
Molecular FormulaC30H33F6N3O3
Molecular Weight597.60 g/mol
Exact Mass597.24
IUPAC Name(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-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](c3ccccc3)C2)CC1
InChIInChI=1S/C30H33F6N3O3/c1-19(40)38-11-8-22(9-12-38)27(41)39-13-10-25(26(18-39)21-6-4-3-5-7-21)28(42)37(2)17-20-14-23(29(31,32)33)16-24(15-20)30(34,35)36/h3-7,14-16,22,25-26H,8-13,17-18H2,1-2H3/t25-,26+/m1/s1
InChIKeySDDBLBQPFQWQTQ-FTJBHMTQSA-N
XLogP5.57
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.60
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Figopitant
CID 9914857
2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-isopropyl-piperazin-1-yl)-1-phenyl-cyclohexyl]-propionamide
CID 10210026
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
(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide
CID 57391771
(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
(2,6-Dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1-piperidyl]-1-piperidyl]methanone
CID 511304
(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 11621512
(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-1-(cyclohexanecarbonyl)-N-methyl-4-phenylpyrrolidine-3-carboxamide
CID 44433784
(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-1-(1-acetylpiperidine-4-carbonyl)-N-methyl-4-phenylpyrrolidine-3-carboxamide
CID 44433789
(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-3-carboxamide
CID 44433797
(3R,4S)-N-(2-(3,5-bis(trifluoromethyl)phenyl)propan-2-yl)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-3-carboxamide
CID 44433798

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
The IUPAC name of (3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide (CID 57398782) is (3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide.
What is the SMILES notation for (3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
The canonical SMILES for (3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-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](c3ccccc3)C2)CC1.
What is the InChIKey of (3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
The InChIKey is SDDBLBQPFQWQTQ-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H33F6N3O3/c1-19(40)38-11-8-22(9-12-38)27(41)39-13-10-25(26(18-39)21-6-4-3-5-7-21)28(42)37(2)17-20-14-23(29(31,32)33)16-24(15-20)30(34,35)36/h3-7,14-16,22,25-26H,8-13,17-18H2,1-2H3/t25-,26+/m1/s1.
What are the key properties of (3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide has a molecular weight of 597.60 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 57398782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).