1-(4-tert-butyl-2-fluoro-5-methoxyphenyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one

C25H26F4N2O2 — CID 164971620

IUPAC1-(4-tert-butyl-2-fluoro-5-methoxyphenyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one
SMILESCOc1cc(CC(=O)Cc2ccc3nc(C4(C(F)(F)F)CC4)[nH]c3c2)c(F)cc1C(C)(C)C
InChIInChI=1S/C25H26F4N2O2/c1-23(2,3)17-13-18(26)15(12-21(17)33-4)11-16(32)9-14-5-6-19-20(10-14)31-22(30-19)24(7-8-24)25(27,28)29/h5-6,10,12-13H,7-9,11H2,1-4H3,(H,30,31)
InChIKeyDESXVADSBYSRLL-UHFFFAOYSA-N
MW462.49 g/mol
LogP5.96
Rot. Bonds6

About 1-(4-tert-butyl-2-fluoro-5-methoxyphenyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one

1-(4-tert-butyl-2-fluoro-5-methoxyphenyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one (PubChem CID 164971620) has the molecular formula C25H26F4N2O2 and a molecular weight of 462.49 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-fluoro-5-methoxyphenyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-2-fluoro-5-methoxyphenyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one
PubChem CID164971620
Molecular FormulaC25H26F4N2O2
Molecular Weight462.49 g/mol
Exact Mass462.19
IUPAC Name1-(4-tert-butyl-2-fluoro-5-methoxyphenyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one
SMILESCOc1cc(CC(=O)Cc2ccc3nc(C4(C(F)(F)F)CC4)[nH]c3c2)c(F)cc1C(C)(C)C
InChIInChI=1S/C25H26F4N2O2/c1-23(2,3)17-13-18(26)15(12-21(17)33-4)11-16(32)9-14-5-6-19-20(10-14)31-22(30-19)24(7-8-24)25(27,28)29/h5-6,10,12-13H,7-9,11H2,1-4H3,(H,30,31)
InChIKeyDESXVADSBYSRLL-UHFFFAOYSA-N
XLogP5.96
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-fluoro-5-methoxyphenyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one?
The IUPAC name of 1-(4-tert-butyl-2-fluoro-5-methoxyphenyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one (CID 164971620) is 1-(4-tert-butyl-2-fluoro-5-methoxyphenyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-2-fluoro-5-methoxyphenyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one?
The canonical SMILES for 1-(4-tert-butyl-2-fluoro-5-methoxyphenyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one is COc1cc(CC(=O)Cc2ccc3nc(C4(C(F)(F)F)CC4)[nH]c3c2)c(F)cc1C(C)(C)C.
What is the InChIKey of 1-(4-tert-butyl-2-fluoro-5-methoxyphenyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one?
The InChIKey is DESXVADSBYSRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N2O2/c1-23(2,3)17-13-18(26)15(12-21(17)33-4)11-16(32)9-14-5-6-19-20(10-14)31-22(30-19)24(7-8-24)25(27,28)29/h5-6,10,12-13H,7-9,11H2,1-4H3,(H,30,31).
What are the key properties of 1-(4-tert-butyl-2-fluoro-5-methoxyphenyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one?
1-(4-tert-butyl-2-fluoro-5-methoxyphenyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one has a molecular weight of 462.49 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-fluoro-5-methoxyphenyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]-3H-benzimidazol-5-yl]propan-2-one is sourced from PubChem (CID 164971620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).