4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazine-1-carboxamide

C20H22ClF3N4O — CID 22727581

IUPAC4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazine-1-carboxamide
SMILESCC1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(C)C(F)(F)F)cc1
InChIInChI=1S/C20H22ClF3N4O/c1-13-12-27(18-17(21)4-3-9-25-18)10-11-28(13)19(29)26-16-7-5-15(6-8-16)14(2)20(22,23)24/h3-9,13-14H,10-12H2,1-2H3,(H,26,29)
InChIKeyOTXMWUQXALTMNF-UHFFFAOYSA-N
MW426.87 g/mol
LogP5.14
Rot. Bonds3

About 4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazine-1-carboxamide

4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazine-1-carboxamide (PubChem CID 22727581) has the molecular formula C20H22ClF3N4O and a molecular weight of 426.87 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazine-1-carboxamide
PubChem CID22727581
Molecular FormulaC20H22ClF3N4O
Molecular Weight426.87 g/mol
Exact Mass426.14
IUPAC Name4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazine-1-carboxamide
SMILESCC1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(C)C(F)(F)F)cc1
InChIInChI=1S/C20H22ClF3N4O/c1-13-12-27(18-17(21)4-3-9-25-18)10-11-28(13)19(29)26-16-7-5-15(6-8-16)14(2)20(22,23)24/h3-9,13-14H,10-12H2,1-2H3,(H,26,29)
InChIKeyOTXMWUQXALTMNF-UHFFFAOYSA-N
XLogP5.14
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 ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazine-1-carboxamide with MolForge

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Related Compounds

N-(4-tert-Butylphenyl)-4-(3-chloropyridin-2-yl)tetrahydropyrazine-1(2H)-carboxamide
CID 9929425
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CID 25224408
Thiourea, N-(5-chloro-2-pyridinyl)-N'-(2-(4-(dimethylamino)-2,6-difluorophenyl)ethyl)-
CID 3001133
8-[2-Chloro-4-(dimethylamino)-5-fluorophenyl]-4-(1-cyclopropylpropyl)-2-methylpyrido[2,3-b]pyrazin-3-one
CID 9979210
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)isobutyramide
CID 24857903
Cdk9-IN-2
CID 49855228
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
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
(2R,5S)-N-(6-aminopyridin-3-yl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
CID 11661683
Piperazine-1-carboxamide, 4
CID 2741409

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazine-1-carboxamide (CID 22727581) is 4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazine-1-carboxamide is CC1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(C)C(F)(F)F)cc1.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is OTXMWUQXALTMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O/c1-13-12-27(18-17(21)4-3-9-25-18)10-11-28(13)19(29)26-16-7-5-15(6-8-16)14(2)20(22,23)24/h3-9,13-14H,10-12H2,1-2H3,(H,26,29).
What are the key properties of 4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazine-1-carboxamide?
4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 426.87 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-2-methyl-N-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 22727581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).