5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboxamide

C22H22ClF3N4O3S — CID 58349818

IUPAC5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(NS(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H22ClF3N4O3S/c23-18-8-6-16(7-9-18)20-19(15-4-2-1-3-5-15)14-30(27-20)21(31)28-34(32,33)29-12-10-17(11-13-29)22(24,25)26/h1-9,17,19H,10-14H2,(H,28,31)
InChIKeyPMXJULDLGHJKNR-UHFFFAOYSA-N
MW514.96 g/mol
LogP4.37
Rot. Bonds4

About 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboxamide

5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 58349818) has the molecular formula C22H22ClF3N4O3S and a molecular weight of 514.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID58349818
Molecular FormulaC22H22ClF3N4O3S
Molecular Weight514.96 g/mol
Exact Mass514.11
IUPAC Name5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(NS(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H22ClF3N4O3S/c23-18-8-6-16(7-9-18)20-19(15-4-2-1-3-5-15)14-30(27-20)21(31)28-34(32,33)29-12-10-17(11-13-29)22(24,25)26/h1-9,17,19H,10-14H2,(H,28,31)
InChIKeyPMXJULDLGHJKNR-UHFFFAOYSA-N
XLogP4.37
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.96
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboxamide (CID 58349818) is 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboxamide is O=C(NS(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is PMXJULDLGHJKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O3S/c23-18-8-6-16(7-9-18)20-19(15-4-2-1-3-5-15)14-30(27-20)21(31)28-34(32,33)29-12-10-17(11-13-29)22(24,25)26/h1-9,17,19H,10-14H2,(H,28,31).
What are the key properties of 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 514.96 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 58349818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).