1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one

C21H17ClF3N3O2 — CID 142609079

IUPAC1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one
SMILESO=C1N(Cc2nc3cc(Cl)ccc3n2C2CCOCC2)c2cc(F)ccc2C1(F)F
InChIInChI=1S/C21H17ClF3N3O2/c22-12-1-4-17-16(9-12)26-19(28(17)14-5-7-30-8-6-14)11-27-18-10-13(23)2-3-15(18)21(24,25)20(27)29/h1-4,9-10,14H,5-8,11H2
InChIKeyUOHQXBHJJCTKIB-UHFFFAOYSA-N
MW435.83 g/mol
LogP4.82
Rot. Bonds3

About 1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one

1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one (PubChem CID 142609079) has the molecular formula C21H17ClF3N3O2 and a molecular weight of 435.83 g/mol. Its IUPAC name is 1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one.

Molecular Properties

Compound Name1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one
PubChem CID142609079
Molecular FormulaC21H17ClF3N3O2
Molecular Weight435.83 g/mol
Exact Mass435.10
IUPAC Name1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one
SMILESO=C1N(Cc2nc3cc(Cl)ccc3n2C2CCOCC2)c2cc(F)ccc2C1(F)F
InChIInChI=1S/C21H17ClF3N3O2/c22-12-1-4-17-16(9-12)26-19(28(17)14-5-7-30-8-6-14)11-27-18-10-13(23)2-3-15(18)21(24,25)20(27)29/h1-4,9-10,14H,5-8,11H2
InChIKeyUOHQXBHJJCTKIB-UHFFFAOYSA-N
XLogP4.82
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.83
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one?
The IUPAC name of 1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one (CID 142609079) is 1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one.
What is the SMILES notation for 1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one?
The canonical SMILES for 1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one is O=C1N(Cc2nc3cc(Cl)ccc3n2C2CCOCC2)c2cc(F)ccc2C1(F)F.
What is the InChIKey of 1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one?
The InChIKey is UOHQXBHJJCTKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2/c22-12-1-4-17-16(9-12)26-19(28(17)14-5-7-30-8-6-14)11-27-18-10-13(23)2-3-15(18)21(24,25)20(27)29/h1-4,9-10,14H,5-8,11H2.
What are the key properties of 1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one?
1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one has a molecular weight of 435.83 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one is sourced from PubChem (CID 142609079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).