(3S)-N-(4-methylphenyl)-3-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]piperidine-1-carboxamide

C24H28F3N3O2 — CID 95093828

IUPAC(3S)-N-(4-methylphenyl)-3-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@@H](CCC(=O)NCc3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C24H28F3N3O2/c1-17-4-11-21(12-5-17)29-23(32)30-14-2-3-19(16-30)8-13-22(31)28-15-18-6-9-20(10-7-18)24(25,26)27/h4-7,9-12,19H,2-3,8,13-16H2,1H3,(H,28,31)(H,29,32)/t19-/m0/s1
InChIKeyVKIZJMHVAJPXAP-IBGZPJMESA-N
MW447.50 g/mol
LogP5.35
Rot. Bonds6

About (3S)-N-(4-methylphenyl)-3-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]piperidine-1-carboxamide

(3S)-N-(4-methylphenyl)-3-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]piperidine-1-carboxamide (PubChem CID 95093828) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is (3S)-N-(4-methylphenyl)-3-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-methylphenyl)-3-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]piperidine-1-carboxamide
PubChem CID95093828
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name(3S)-N-(4-methylphenyl)-3-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@@H](CCC(=O)NCc3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C24H28F3N3O2/c1-17-4-11-21(12-5-17)29-23(32)30-14-2-3-19(16-30)8-13-22(31)28-15-18-6-9-20(10-7-18)24(25,26)27/h4-7,9-12,19H,2-3,8,13-16H2,1H3,(H,28,31)(H,29,32)/t19-/m0/s1
InChIKeyVKIZJMHVAJPXAP-IBGZPJMESA-N
XLogP5.35
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-fluorophenyl)-3-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
CID 53138066
(3S)-N-(4-chlorophenyl)-3-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
CID 95094149
(3R)-3-[3-(benzylamino)-3-oxopropyl]-N-phenylpiperidine-1-carboxamide
CID 95094068
(3R)-3-[3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 95093926
(3S)-N-(4-methylphenyl)-3-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]piperidine-1-carboxamide
CID 95093850
(3S)-3-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 95093800
(3R)-3-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 95093947
3-[3-(cycloheptylamino)-3-oxopropyl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 53138024
(3R)-N-(4-methylphenyl)-3-(3-oxo-3-piperidin-1-ylpropyl)piperidine-1-carboxamide
CID 95056824
(3R)-3-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 95093805
(3S)-N-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
CID 95093981
1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea
CID 52513508

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-methylphenyl)-3-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(4-methylphenyl)-3-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]piperidine-1-carboxamide (CID 95093828) is (3S)-N-(4-methylphenyl)-3-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(4-methylphenyl)-3-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(4-methylphenyl)-3-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]piperidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC[C@@H](CCC(=O)NCc3ccc(C(F)(F)F)cc3)C2)cc1.
What is the InChIKey of (3S)-N-(4-methylphenyl)-3-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]piperidine-1-carboxamide?
The InChIKey is VKIZJMHVAJPXAP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-17-4-11-21(12-5-17)29-23(32)30-14-2-3-19(16-30)8-13-22(31)28-15-18-6-9-20(10-7-18)24(25,26)27/h4-7,9-12,19H,2-3,8,13-16H2,1H3,(H,28,31)(H,29,32)/t19-/m0/s1.
What are the key properties of (3S)-N-(4-methylphenyl)-3-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]piperidine-1-carboxamide?
(3S)-N-(4-methylphenyl)-3-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]piperidine-1-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-methylphenyl)-3-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]piperidine-1-carboxamide is sourced from PubChem (CID 95093828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).