2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one;propane

C26H25F6N3O3S — CID 145221431

IUPAC2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one;propane
SMILESCCC.CCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1-c1nc2c(n1C)C(=O)CC(C(F)(F)F)=C2
InChIInChI=1S/C23H17F6N3O3S.C3H8/c1-3-36(34,35)18-9-8-15(12-4-6-13(7-5-12)22(24,25)26)30-19(18)21-31-16-10-14(23(27,28)29)11-17(33)20(16)32(21)2;1-3-2/h4-10H,3,11H2,1-2H3;3H2,1-2H3
InChIKeyRRNHRJJHSVJNRC-UHFFFAOYSA-N
MW573.56 g/mol
LogP6.91
Rot. Bonds4

About 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one;propane

2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one;propane (PubChem CID 145221431) has the molecular formula C26H25F6N3O3S and a molecular weight of 573.56 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one;propane.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one;propane
PubChem CID145221431
Molecular FormulaC26H25F6N3O3S
Molecular Weight573.56 g/mol
Exact Mass573.15
IUPAC Name2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one;propane
SMILESCCC.CCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1-c1nc2c(n1C)C(=O)CC(C(F)(F)F)=C2
InChIInChI=1S/C23H17F6N3O3S.C3H8/c1-3-36(34,35)18-9-8-15(12-4-6-13(7-5-12)22(24,25)26)30-19(18)21-31-16-10-14(23(27,28)29)11-17(33)20(16)32(21)2;1-3-2/h4-10H,3,11H2,1-2H3;3H2,1-2H3
InChIKeyRRNHRJJHSVJNRC-UHFFFAOYSA-N
XLogP6.91
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.56
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one;propane?
The IUPAC name of 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one;propane (CID 145221431) is 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one;propane.
What is the SMILES notation for 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one;propane?
The canonical SMILES for 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one;propane is CCC.CCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1-c1nc2c(n1C)C(=O)CC(C(F)(F)F)=C2.
What is the InChIKey of 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one;propane?
The InChIKey is RRNHRJJHSVJNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N3O3S.C3H8/c1-3-36(34,35)18-9-8-15(12-4-6-13(7-5-12)22(24,25)26)30-19(18)21-31-16-10-14(23(27,28)29)11-17(33)20(16)32(21)2;1-3-2/h4-10H,3,11H2,1-2H3;3H2,1-2H3.
What are the key properties of 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one;propane?
2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one;propane has a molecular weight of 573.56 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one;propane is sourced from PubChem (CID 145221431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).