N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide

C23H25ClF4N2O — CID 87724177

IUPACN-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
SMILESCc1cc(F)ccc1C1CNCCC1C(=O)N(C)CCc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C23H25ClF4N2O/c1-14-9-18(25)3-4-19(14)21-13-29-7-5-20(21)22(31)30(2)8-6-15-10-16(23(26,27)28)12-17(24)11-15/h3-4,9-12,20-21,29H,5-8,13H2,1-2H3
InChIKeyVUMNIOLKCLPXFU-UHFFFAOYSA-N
MW456.91 g/mol
LogP5.20
Rot. Bonds5

About N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide

N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide (PubChem CID 87724177) has the molecular formula C23H25ClF4N2O and a molecular weight of 456.91 g/mol. Its IUPAC name is N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
PubChem CID87724177
Molecular FormulaC23H25ClF4N2O
Molecular Weight456.91 g/mol
Exact Mass456.16
IUPAC NameN-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
SMILESCc1cc(F)ccc1C1CNCCC1C(=O)N(C)CCc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C23H25ClF4N2O/c1-14-9-18(25)3-4-19(14)21-13-29-7-5-20(21)22(31)30(2)8-6-15-10-16(23(26,27)28)12-17(24)11-15/h3-4,9-12,20-21,29H,5-8,13H2,1-2H3
InChIKeyVUMNIOLKCLPXFU-UHFFFAOYSA-N
XLogP5.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.91
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 87619241
(3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride
CID 86624554
(3R,4S)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylthiophen-2-yl)piperidine-4-carboxamide;hydrochloride
CID 69277051
(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid
CID 135353805
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine
CID 11669243
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 58990758
4-[(3,5-dichlorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine
CID 69336383
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)piperidine-4-carboxamide;hydrochloride
CID 87762016
(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-methylsulfonylpiperidine-4-carboxamide
CID 16757505
4-chloro-N-[(3R,4R)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N-methylbenzamide;hydrochloride
CID 68930315
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxypropyl)-N-methylpiperidine-4-carboxamide
CID 86624553
2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 87763582

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide (CID 87724177) is N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide is Cc1cc(F)ccc1C1CNCCC1C(=O)N(C)CCc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?
The InChIKey is VUMNIOLKCLPXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF4N2O/c1-14-9-18(25)3-4-19(14)21-13-29-7-5-20(21)22(31)30(2)8-6-15-10-16(23(26,27)28)12-17(24)11-15/h3-4,9-12,20-21,29H,5-8,13H2,1-2H3.
What are the key properties of N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?
N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide has a molecular weight of 456.91 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 87724177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).