4-(3-chloro-2-pyridinyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide

C20H18ClF7N4O — CID 22727533

IUPAC4-(3-chloro-2-pyridinyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H18ClF7N4O/c1-12-11-31(16-15(21)3-2-8-29-16)9-10-32(12)17(33)30-14-6-4-13(5-7-14)18(22,19(23,24)25)20(26,27)28/h2-8,12H,9-11H2,1H3,(H,30,33)
InChIKeyQVFMZMAHVZYXCZ-UHFFFAOYSA-N
MW498.83 g/mol
LogP5.77
Rot. Bonds3

About 4-(3-chloro-2-pyridinyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide

4-(3-chloro-2-pyridinyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide (PubChem CID 22727533) has the molecular formula C20H18ClF7N4O and a molecular weight of 498.83 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide
PubChem CID22727533
Molecular FormulaC20H18ClF7N4O
Molecular Weight498.83 g/mol
Exact Mass498.11
IUPAC Name4-(3-chloro-2-pyridinyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H18ClF7N4O/c1-12-11-31(16-15(21)3-2-8-29-16)9-10-32(12)17(33)30-14-6-4-13(5-7-14)18(22,19(23,24)25)20(26,27)28/h2-8,12H,9-11H2,1H3,(H,30,33)
InChIKeyQVFMZMAHVZYXCZ-UHFFFAOYSA-N
XLogP5.77
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.83
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Cdk9-IN-2
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1-(5-Chloropyridin-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]urea
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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
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)propionamide
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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide (CID 22727533) is 4-(3-chloro-2-pyridinyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide is CC1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is QVFMZMAHVZYXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF7N4O/c1-12-11-31(16-15(21)3-2-8-29-16)9-10-32(12)17(33)30-14-6-4-13(5-7-14)18(22,19(23,24)25)20(26,27)28/h2-8,12H,9-11H2,1H3,(H,30,33).
What are the key properties of 4-(3-chloro-2-pyridinyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide?
4-(3-chloro-2-pyridinyl)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 498.83 g/mol, XLogP of 5.77, 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)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 22727533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).