3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one

C21H20ClF3N2O3 — CID 18509884

IUPAC3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one
SMILESCOc1ccc(Cn2c(=O)n(C3CCOCC3)c3ccc(C(F)(F)F)cc32)cc1Cl
InChIInChI=1S/C21H20ClF3N2O3/c1-29-19-5-2-13(10-16(19)22)12-26-18-11-14(21(23,24)25)3-4-17(18)27(20(26)28)15-6-8-30-9-7-15/h2-5,10-11,15H,6-9,12H2,1H3
InChIKeyPHHZOJGMFICOSY-UHFFFAOYSA-N
MW440.85 g/mol
LogP4.88
Rot. Bonds4

About 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one

3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one (PubChem CID 18509884) has the molecular formula C21H20ClF3N2O3 and a molecular weight of 440.85 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one
PubChem CID18509884
Molecular FormulaC21H20ClF3N2O3
Molecular Weight440.85 g/mol
Exact Mass440.11
IUPAC Name3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one
SMILESCOc1ccc(Cn2c(=O)n(C3CCOCC3)c3ccc(C(F)(F)F)cc32)cc1Cl
InChIInChI=1S/C21H20ClF3N2O3/c1-29-19-5-2-13(10-16(19)22)12-26-18-11-14(21(23,24)25)3-4-17(18)27(20(26)28)15-6-8-30-9-7-15/h2-5,10-11,15H,6-9,12H2,1H3
InChIKeyPHHZOJGMFICOSY-UHFFFAOYSA-N
XLogP4.88
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.85
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one?
The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one (CID 18509884) is 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one.
What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one?
The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one is COc1ccc(Cn2c(=O)n(C3CCOCC3)c3ccc(C(F)(F)F)cc32)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one?
The InChIKey is PHHZOJGMFICOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O3/c1-29-19-5-2-13(10-16(19)22)12-26-18-11-14(21(23,24)25)3-4-17(18)27(20(26)28)15-6-8-30-9-7-15/h2-5,10-11,15H,6-9,12H2,1H3.
What are the key properties of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one?
3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one has a molecular weight of 440.85 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one is sourced from PubChem (CID 18509884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).