N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide

C21H17ClF6N2O3 — CID 130292250

IUPACN-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1)C1CCCCN1C(=O)C(F)(F)F
InChIInChI=1S/C21H17ClF6N2O3/c22-15-11-12(8-9-13(15)14-5-1-2-7-17(14)33-21(26,27)28)29-18(31)16-6-3-4-10-30(16)19(32)20(23,24)25/h1-2,5,7-9,11,16H,3-4,6,10H2,(H,29,31)
InChIKeyCQVQILNMPDTBJK-UHFFFAOYSA-N
MW494.82 g/mol
LogP5.79
Rot. Bonds4

About N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide

N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide (PubChem CID 130292250) has the molecular formula C21H17ClF6N2O3 and a molecular weight of 494.82 g/mol. Its IUPAC name is N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
PubChem CID130292250
Molecular FormulaC21H17ClF6N2O3
Molecular Weight494.82 g/mol
Exact Mass494.08
IUPAC NameN-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1)C1CCCCN1C(=O)C(F)(F)F
InChIInChI=1S/C21H17ClF6N2O3/c22-15-11-12(8-9-13(15)14-5-1-2-7-17(14)33-21(26,27)28)29-18(31)16-6-3-4-10-30(16)19(32)20(23,24)25/h1-2,5,7-9,11,16H,3-4,6,10H2,(H,29,31)
InChIKeyCQVQILNMPDTBJK-UHFFFAOYSA-N
XLogP5.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.82
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 130292493
[2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid
CID 135389516
N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-methylpyrazole-4-carbonyl)piperidine-2-carboxamide
CID 130292248
(2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide
CID 162611326
N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide
CID 137454143
trans-(1R,3R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-fluorocyclohexane-1-carboxamide;hydrochloride
CID 158244045
1-(3-aminopropanoyl)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxamide
CID 135389535
N-(2-chlorophenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343933
(2R,4R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-4-fluoropiperidine-2-carboxamide;molecular hydrogen;hydrochloride
CID 157218619
1-[(2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]oxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-4-yl)ethanone
CID 130292580
N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343971
1-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]diazenyl]piperidin-1-yl]-2,2-difluoroethanone
CID 137457483

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide (CID 130292250) is N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide is O=C(Nc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1)C1CCCCN1C(=O)C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide?
The InChIKey is CQVQILNMPDTBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF6N2O3/c22-15-11-12(8-9-13(15)14-5-1-2-7-17(14)33-21(26,27)28)29-18(31)16-6-3-4-10-30(16)19(32)20(23,24)25/h1-2,5,7-9,11,16H,3-4,6,10H2,(H,29,31).
What are the key properties of N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide?
N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide has a molecular weight of 494.82 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide is sourced from PubChem (CID 130292250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).