N-cyclopropylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

C26H28F6N4O4S — CID 122510982

IUPACN-cyclopropylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)NS(=O)(=O)C3CC3)C(=O)NC(c3cnn(CCCCCC(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C26H28F6N4O4S/c1-16-5-7-17(8-6-16)20-13-24(26(30,31)32,18-14-33-36(15-18)12-4-2-3-11-25(27,28)29)34-22(37)21(20)23(38)35-41(39,40)19-9-10-19/h5-8,14-15,19H,2-4,9-13H2,1H3,(H,34,37)(H,35,38)
InChIKeyVUOWUCAKXYBWLC-UHFFFAOYSA-N
MW606.59 g/mol
LogP4.65
Rot. Bonds10

About N-cyclopropylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

N-cyclopropylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 122510982) has the molecular formula C26H28F6N4O4S and a molecular weight of 606.59 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID122510982
Molecular FormulaC26H28F6N4O4S
Molecular Weight606.59 g/mol
Exact Mass606.17
IUPAC NameN-cyclopropylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)NS(=O)(=O)C3CC3)C(=O)NC(c3cnn(CCCCCC(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C26H28F6N4O4S/c1-16-5-7-17(8-6-16)20-13-24(26(30,31)32,18-14-33-36(15-18)12-4-2-3-11-25(27,28)29)34-22(37)21(20)23(38)35-41(39,40)19-9-10-19/h5-8,14-15,19H,2-4,9-13H2,1H3,(H,34,37)(H,35,38)
InChIKeyVUOWUCAKXYBWLC-UHFFFAOYSA-N
XLogP4.65
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.59
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of N-cyclopropylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 122510982) is N-cyclopropylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for N-cyclopropylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for N-cyclopropylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is Cc1ccc(C2=C(C(=O)NS(=O)(=O)C3CC3)C(=O)NC(c3cnn(CCCCCC(F)(F)F)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of N-cyclopropylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is VUOWUCAKXYBWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N4O4S/c1-16-5-7-17(8-6-16)20-13-24(26(30,31)32,18-14-33-36(15-18)12-4-2-3-11-25(27,28)29)34-22(37)21(20)23(38)35-41(39,40)19-9-10-19/h5-8,14-15,19H,2-4,9-13H2,1H3,(H,34,37)(H,35,38).
What are the key properties of N-cyclopropylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
N-cyclopropylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 606.59 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 122510982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).