N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4-difluoropiperidine-1-carboxamide

C26H22ClF6N3O — CID 16740019

IUPACN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4-difluoropiperidine-1-carboxamide
SMILESO=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)N1CCC(F)(F)CC1
InChIInChI=1S/C26H22ClF6N3O/c27-20-6-7-22(34-16-20)25(15-17-4-2-1-3-5-17,18-12-19(26(31,32)33)14-21(28)13-18)35-23(37)36-10-8-24(29,30)9-11-36/h1-7,12-14,16H,8-11,15H2,(H,35,37)/t25-/m0/s1
InChIKeyNPDCCDMEZUQBJI-VWLOTQADSA-N
MW541.92 g/mol
LogP6.82
Rot. Bonds5

About N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4-difluoropiperidine-1-carboxamide

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4-difluoropiperidine-1-carboxamide (PubChem CID 16740019) has the molecular formula C26H22ClF6N3O and a molecular weight of 541.92 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4-difluoropiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4-difluoropiperidine-1-carboxamide
PubChem CID16740019
Molecular FormulaC26H22ClF6N3O
Molecular Weight541.92 g/mol
Exact Mass541.14
IUPAC NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4-difluoropiperidine-1-carboxamide
SMILESO=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)N1CCC(F)(F)CC1
InChIInChI=1S/C26H22ClF6N3O/c27-20-6-7-22(34-16-20)25(15-17-4-2-1-3-5-17,18-12-19(26(31,32)33)14-21(28)13-18)35-23(37)36-10-8-24(29,30)9-11-36/h1-7,12-14,16H,8-11,15H2,(H,35,37)/t25-/m0/s1
InChIKeyNPDCCDMEZUQBJI-VWLOTQADSA-N
XLogP6.82
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.92
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-((4-Chlorophenyl)ethynyl)benzyl)-3-isopropyl-1-(3-(pyridin-2-ylethynyl)benzyl)urea
CID 53317604
1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclohexylurea
CID 16739945
1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-3-cyclopentylurea
CID 16740005
(5R)-N-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 25207770
(8R)-N-(4-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxamide
CID 25234679
2-(3-chloro-4-fluorophenyl)-N-(3,5-difluorophenyl)-1-(pyridin-2-yl)-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 49863137
1-[(1S)-1-(5-chloropyridin-2-yl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 58920059
1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea
CID 58920071
1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[(3R)-oxolan-3-yl]urea
CID 58920089
1-[1-(5-Chloropyridin-2-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 58920153
1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4-difluorocyclohexyl)urea
CID 58920226
1-Cyclopentyl-3-[alpha-(5-chloro-2-pyridinyl)-alpha-benzyl-3-fluoro-5-(trifluoromethyl)benzyl]urea
CID 58920248

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4-difluoropiperidine-1-carboxamide?
The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4-difluoropiperidine-1-carboxamide (CID 16740019) is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4-difluoropiperidine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4-difluoropiperidine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4-difluoropiperidine-1-carboxamide is O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)N1CCC(F)(F)CC1.
What is the InChIKey of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4-difluoropiperidine-1-carboxamide?
The InChIKey is NPDCCDMEZUQBJI-VWLOTQADSA-N. The full InChI is InChI=1S/C26H22ClF6N3O/c27-20-6-7-22(34-16-20)25(15-17-4-2-1-3-5-17,18-12-19(26(31,32)33)14-21(28)13-18)35-23(37)36-10-8-24(29,30)9-11-36/h1-7,12-14,16H,8-11,15H2,(H,35,37)/t25-/m0/s1.
What are the key properties of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4-difluoropiperidine-1-carboxamide?
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4-difluoropiperidine-1-carboxamide has a molecular weight of 541.92 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4-difluoropiperidine-1-carboxamide is sourced from PubChem (CID 16740019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).