4-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-methyl-1-naphthalen-2-ylpentan-1-one

C31H27F3N2O2 — CID 143549848

IUPAC4-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-methyl-1-naphthalen-2-ylpentan-1-one
SMILESCOc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc(C(C)C(C)CC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C31H27F3N2O2/c1-19(16-29(37)24-9-8-22-6-4-5-7-23(22)17-24)20(2)21-10-12-25(13-11-21)36-28-15-14-26(38-3)18-27(28)35-30(36)31(32,33)34/h4-15,17-20H,16H2,1-3H3
InChIKeyRSONDUFXMIDUAU-UHFFFAOYSA-N
MW516.56 g/mol
LogP8.22
Rot. Bonds7

About 4-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-methyl-1-naphthalen-2-ylpentan-1-one

4-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-methyl-1-naphthalen-2-ylpentan-1-one (PubChem CID 143549848) has the molecular formula C31H27F3N2O2 and a molecular weight of 516.56 g/mol. Its IUPAC name is 4-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-methyl-1-naphthalen-2-ylpentan-1-one.

Molecular Properties

Compound Name4-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-methyl-1-naphthalen-2-ylpentan-1-one
PubChem CID143549848
Molecular FormulaC31H27F3N2O2
Molecular Weight516.56 g/mol
Exact Mass516.20
IUPAC Name4-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-methyl-1-naphthalen-2-ylpentan-1-one
SMILESCOc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc(C(C)C(C)CC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C31H27F3N2O2/c1-19(16-29(37)24-9-8-22-6-4-5-7-23(22)17-24)20(2)21-10-12-25(13-11-21)36-28-15-14-26(38-3)18-27(28)35-30(36)31(32,33)34/h4-15,17-20H,16H2,1-3H3
InChIKeyRSONDUFXMIDUAU-UHFFFAOYSA-N
XLogP8.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-methyl-1-naphthalen-2-ylpentan-1-one?
The IUPAC name of 4-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-methyl-1-naphthalen-2-ylpentan-1-one (CID 143549848) is 4-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-methyl-1-naphthalen-2-ylpentan-1-one.
What is the SMILES notation for 4-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-methyl-1-naphthalen-2-ylpentan-1-one?
The canonical SMILES for 4-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-methyl-1-naphthalen-2-ylpentan-1-one is COc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc(C(C)C(C)CC(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 4-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-methyl-1-naphthalen-2-ylpentan-1-one?
The InChIKey is RSONDUFXMIDUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O2/c1-19(16-29(37)24-9-8-22-6-4-5-7-23(22)17-24)20(2)21-10-12-25(13-11-21)36-28-15-14-26(38-3)18-27(28)35-30(36)31(32,33)34/h4-15,17-20H,16H2,1-3H3.
What are the key properties of 4-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-methyl-1-naphthalen-2-ylpentan-1-one?
4-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-methyl-1-naphthalen-2-ylpentan-1-one has a molecular weight of 516.56 g/mol, XLogP of 8.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]-3-methyl-1-naphthalen-2-ylpentan-1-one is sourced from PubChem (CID 143549848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).