(5E)-2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one

C26H21F6N3O3S — CID 148866629

IUPAC(5E)-2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one
SMILESCC/C=C1/C(=O)c2c(nc(-c3nc(-c4ccc(C(F)(F)F)cc4)ccc3S(=O)(=O)CC)n2C)C=C1C(F)(F)F
InChIInChI=1S/C26H21F6N3O3S/c1-4-6-16-17(26(30,31)32)13-19-22(23(16)36)35(3)24(34-19)21-20(39(37,38)5-2)12-11-18(33-21)14-7-9-15(10-8-14)25(27,28)29/h6-13H,4-5H2,1-3H3/b16-6+
InChIKeyPAISMHMLOVSEJA-OMCISZLKSA-N
MW569.53 g/mol
LogP6.44
Rot. Bonds5

About (5E)-2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one

(5E)-2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one (PubChem CID 148866629) has the molecular formula C26H21F6N3O3S and a molecular weight of 569.53 g/mol. Its IUPAC name is (5E)-2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one.

Molecular Properties

Compound Name(5E)-2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one
PubChem CID148866629
Molecular FormulaC26H21F6N3O3S
Molecular Weight569.53 g/mol
Exact Mass569.12
IUPAC Name(5E)-2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one
SMILESCC/C=C1/C(=O)c2c(nc(-c3nc(-c4ccc(C(F)(F)F)cc4)ccc3S(=O)(=O)CC)n2C)C=C1C(F)(F)F
InChIInChI=1S/C26H21F6N3O3S/c1-4-6-16-17(26(30,31)32)13-19-22(23(16)36)35(3)24(34-19)21-20(39(37,38)5-2)12-11-18(33-21)14-7-9-15(10-8-14)25(27,28)29/h6-13H,4-5H2,1-3H3/b16-6+
InChIKeyPAISMHMLOVSEJA-OMCISZLKSA-N
XLogP6.44
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.53
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one?
The IUPAC name of (5E)-2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one (CID 148866629) is (5E)-2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one.
What is the SMILES notation for (5E)-2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one?
The canonical SMILES for (5E)-2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one is CC/C=C1/C(=O)c2c(nc(-c3nc(-c4ccc(C(F)(F)F)cc4)ccc3S(=O)(=O)CC)n2C)C=C1C(F)(F)F.
What is the InChIKey of (5E)-2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one?
The InChIKey is PAISMHMLOVSEJA-OMCISZLKSA-N. The full InChI is InChI=1S/C26H21F6N3O3S/c1-4-6-16-17(26(30,31)32)13-19-22(23(16)36)35(3)24(34-19)21-20(39(37,38)5-2)12-11-18(33-21)14-7-9-15(10-8-14)25(27,28)29/h6-13H,4-5H2,1-3H3/b16-6+.
What are the key properties of (5E)-2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one?
(5E)-2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one has a molecular weight of 569.53 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one is sourced from PubChem (CID 148866629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).