4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

C20H22ClF3N4O — CID 10224351

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C20H22ClF3N4O/c1-13(2)14-3-5-16(6-4-14)26-19(29)28-9-7-27(8-10-28)18-17(21)11-15(12-25-18)20(22,23)24/h3-6,11-13H,7-10H2,1-2H3,(H,26,29)
InChIKeyRMXPXERPTKALGS-UHFFFAOYSA-N
MW426.87 g/mol
LogP5.23
Rot. Bonds3

About 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (PubChem CID 10224351) has the molecular formula C20H22ClF3N4O and a molecular weight of 426.87 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
PubChem CID10224351
Molecular FormulaC20H22ClF3N4O
Molecular Weight426.87 g/mol
Exact Mass426.14
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C20H22ClF3N4O/c1-13(2)14-3-5-16(6-4-14)26-19(29)28-9-7-27(8-10-28)18-17(21)11-15(12-25-18)20(22,23)24/h3-6,11-13H,7-10H2,1-2H3,(H,26,29)
InChIKeyRMXPXERPTKALGS-UHFFFAOYSA-N
XLogP5.23
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.87
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-tert-Butylphenyl)-4-(3-chloropyridin-2-yl)tetrahydropyrazine-1(2H)-carboxamide
CID 9929425
(3S)-1-(3-chloropyridin-2-yl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 25224408
Thiourea, N-(5-chloro-2-pyridinyl)-N'-(2-(4-(dimethylamino)-2,6-difluorophenyl)ethyl)-
CID 3001133
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)isobutyramide
CID 24857903
N-(4-methylphenyl)-4-[3-(trifluoromethyl)pyridin-2-yl]tetrahydropyrazine-1(2H)-carboxamide
CID 2741741
(2R,5S)-N-(6-chloropyridin-3-yl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
CID 11532211
Piperazine-1-carboxamide, 4
CID 2741409
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)propionamide
CID 44576717
1-[4-[(4-Ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-3-pyridinyl]phenyl]urea
CID 145976371
n-(2-Chlorophenyl)-4-(pyridin-2-yl)piperazine-1-carboxamide
CID 752316
1-(5-Chloropyridin-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]urea
CID 469199
1-(5-chloro-2-pyridyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]urea
CID 469281

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (CID 10224351) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is CC(C)c1ccc(NC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The InChIKey is RMXPXERPTKALGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O/c1-13(2)14-3-5-16(6-4-14)26-19(29)28-9-7-27(8-10-28)18-17(21)11-15(12-25-18)20(22,23)24/h3-6,11-13H,7-10H2,1-2H3,(H,26,29).
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide has a molecular weight of 426.87 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10224351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).