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

C25H22F6N4O3S — CID 155393190

IUPAC(5E)-2-[3-ethylsulfonyl-6-[6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one
SMILESCC/C=C1/C(=O)c2c(nc(-c3nc(C4C=CC(C(F)(F)F)=NC4)ccc3S(=O)(=O)CC)n2C)C=C1C(F)(F)F
InChIInChI=1S/C25H22F6N4O3S/c1-4-6-14-15(24(26,27)28)11-17-21(22(14)36)35(3)23(34-17)20-18(39(37,38)5-2)9-8-16(33-20)13-7-10-19(32-12-13)25(29,30)31/h6-11,13H,4-5,12H2,1-3H3/b14-6+
InChIKeyPDBSMFIFNCAMDV-MKMNVTDBSA-N
MW572.53 g/mol
LogP5.41
Rot. Bonds5

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

(5E)-2-[3-ethylsulfonyl-6-[6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one (PubChem CID 155393190) has the molecular formula C25H22F6N4O3S and a molecular weight of 572.53 g/mol. Its IUPAC name is (5E)-2-[3-ethylsulfonyl-6-[6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one.

Molecular Properties

Compound Name(5E)-2-[3-ethylsulfonyl-6-[6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one
PubChem CID155393190
Molecular FormulaC25H22F6N4O3S
Molecular Weight572.53 g/mol
Exact Mass572.13
IUPAC Name(5E)-2-[3-ethylsulfonyl-6-[6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one
SMILESCC/C=C1/C(=O)c2c(nc(-c3nc(C4C=CC(C(F)(F)F)=NC4)ccc3S(=O)(=O)CC)n2C)C=C1C(F)(F)F
InChIInChI=1S/C25H22F6N4O3S/c1-4-6-14-15(24(26,27)28)11-17-21(22(14)36)35(3)23(34-17)20-18(39(37,38)5-2)9-8-16(33-20)13-7-10-19(32-12-13)25(29,30)31/h6-11,13H,4-5,12H2,1-3H3/b14-6+
InChIKeyPDBSMFIFNCAMDV-MKMNVTDBSA-N
XLogP5.41
TPSA94.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one?
The IUPAC name of (5E)-2-[3-ethylsulfonyl-6-[6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one (CID 155393190) is (5E)-2-[3-ethylsulfonyl-6-[6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one.
What is the SMILES notation for (5E)-2-[3-ethylsulfonyl-6-[6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one?
The canonical SMILES for (5E)-2-[3-ethylsulfonyl-6-[6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one is CC/C=C1/C(=O)c2c(nc(-c3nc(C4C=CC(C(F)(F)F)=NC4)ccc3S(=O)(=O)CC)n2C)C=C1C(F)(F)F.
What is the InChIKey of (5E)-2-[3-ethylsulfonyl-6-[6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one?
The InChIKey is PDBSMFIFNCAMDV-MKMNVTDBSA-N. The full InChI is InChI=1S/C25H22F6N4O3S/c1-4-6-14-15(24(26,27)28)11-17-21(22(14)36)35(3)23(34-17)20-18(39(37,38)5-2)9-8-16(33-20)13-7-10-19(32-12-13)25(29,30)31/h6-11,13H,4-5,12H2,1-3H3/b14-6+.
What are the key properties of (5E)-2-[3-ethylsulfonyl-6-[6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one?
(5E)-2-[3-ethylsulfonyl-6-[6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one has a molecular weight of 572.53 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[3-ethylsulfonyl-6-[6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]-2-pyridinyl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one is sourced from PubChem (CID 155393190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).