[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]phenyl]methyl acetate

C27H25F3N4O5S — CID 66880189

IUPAC[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1N(C)C(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21
InChIInChI=1S/C27H25F3N4O5S/c1-17-21(31-13-12-24(17)39-16-27(28,29)30)15-40(37)25-32-20-9-5-7-11-23(20)34(25)26(36)33(3)22-10-6-4-8-19(22)14-38-18(2)35/h4-13H,14-16H2,1-3H3
InChIKeyWLDYMVWAPBOKNE-UHFFFAOYSA-N
MW574.58 g/mol
LogP5.16
Rot. Bonds8

About [2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]phenyl]methyl acetate

[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]phenyl]methyl acetate (PubChem CID 66880189) has the molecular formula C27H25F3N4O5S and a molecular weight of 574.58 g/mol. Its IUPAC name is [2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]phenyl]methyl acetate
PubChem CID66880189
Molecular FormulaC27H25F3N4O5S
Molecular Weight574.58 g/mol
Exact Mass574.15
IUPAC Name[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1N(C)C(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21
InChIInChI=1S/C27H25F3N4O5S/c1-17-21(31-13-12-24(17)39-16-27(28,29)30)15-40(37)25-32-20-9-5-7-11-23(20)34(25)26(36)33(3)22-10-6-4-8-19(22)14-38-18(2)35/h4-13H,14-16H2,1-3H3
InChIKeyWLDYMVWAPBOKNE-UHFFFAOYSA-N
XLogP5.16
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]phenyl]methyl acetate?
The IUPAC name of [2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]phenyl]methyl acetate (CID 66880189) is [2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]phenyl]methyl acetate.
What is the SMILES notation for [2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]phenyl]methyl acetate?
The canonical SMILES for [2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]phenyl]methyl acetate is CC(=O)OCc1ccccc1N(C)C(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21.
What is the InChIKey of [2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]phenyl]methyl acetate?
The InChIKey is WLDYMVWAPBOKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O5S/c1-17-21(31-13-12-24(17)39-16-27(28,29)30)15-40(37)25-32-20-9-5-7-11-23(20)34(25)26(36)33(3)22-10-6-4-8-19(22)14-38-18(2)35/h4-13H,14-16H2,1-3H3.
What are the key properties of [2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]phenyl]methyl acetate?
[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]phenyl]methyl acetate has a molecular weight of 574.58 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 66880189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).