4-[2-cyclopropyl-7-[1-[4-(difluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

C24H23F2N3O — CID 123861453

IUPAC4-[2-cyclopropyl-7-[1-[4-(difluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cc(C(C)c2ccc(C(F)F)cc2)c2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C24H23F2N3O/c1-12(15-4-6-16(7-5-15)23(25)26)19-10-18(21-13(2)29-30-14(21)3)11-20-22(19)28-24(27-20)17-8-9-17/h4-7,10-12,17,23H,8-9H2,1-3H3,(H,27,28)
InChIKeyIIIQTDAUTOJXDZ-UHFFFAOYSA-N
MW407.46 g/mol
LogP6.80
Rot. Bonds5

About 4-[2-cyclopropyl-7-[1-[4-(difluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

4-[2-cyclopropyl-7-[1-[4-(difluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 123861453) has the molecular formula C24H23F2N3O and a molecular weight of 407.46 g/mol. Its IUPAC name is 4-[2-cyclopropyl-7-[1-[4-(difluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-cyclopropyl-7-[1-[4-(difluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID123861453
Molecular FormulaC24H23F2N3O
Molecular Weight407.46 g/mol
Exact Mass407.18
IUPAC Name4-[2-cyclopropyl-7-[1-[4-(difluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cc(C(C)c2ccc(C(F)F)cc2)c2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C24H23F2N3O/c1-12(15-4-6-16(7-5-15)23(25)26)19-10-18(21-13(2)29-30-14(21)3)11-20-22(19)28-24(27-20)17-8-9-17/h4-7,10-12,17,23H,8-9H2,1-3H3,(H,27,28)
InChIKeyIIIQTDAUTOJXDZ-UHFFFAOYSA-N
XLogP6.80
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-cyclopropyl-7-(1-phenylethenyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;ethane
CID 144744361
N-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-N-ethanimidoylethanimidamide
CID 144744368
4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 86282010
carbanide;4-(2-cyclopropyl-7-heptan-4-yl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[2-cyclopropyl-7-[(E)-hept-3-en-4-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;ethanol;palladium
CID 157429743
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-2-ylmethanol
CID 86281214
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-3-ylmethanol
CID 86281212
2-cyclopropyl-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-1-pyridin-2-ylethanol
CID 144744305
3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-2,4-dimethylpentan-3-ol;4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;4-(2-cyclopropyl-7-heptan-4-yl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[2-cyclopropyl-7-[(E)-hept-3-en-4-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 159999145
4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate
CID 159215852
(4-aminophenyl)-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol
CID 140922108
1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-ethylpyrrolidin-2-one;1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-methylpyrrolidin-2-one;(5R)-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-methylpyrrolidin-2-one
CID 157487487
3,5-dimethyl-4-(4-propan-2-ylphenyl)-1,2-oxazole
CID 58670338

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-7-[1-[4-(difluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[2-cyclopropyl-7-[1-[4-(difluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (CID 123861453) is 4-[2-cyclopropyl-7-[1-[4-(difluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[2-cyclopropyl-7-[1-[4-(difluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[2-cyclopropyl-7-[1-[4-(difluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cc(C(C)c2ccc(C(F)F)cc2)c2nc(C3CC3)[nH]c2c1.
What is the InChIKey of 4-[2-cyclopropyl-7-[1-[4-(difluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is IIIQTDAUTOJXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O/c1-12(15-4-6-16(7-5-15)23(25)26)19-10-18(21-13(2)29-30-14(21)3)11-20-22(19)28-24(27-20)17-8-9-17/h4-7,10-12,17,23H,8-9H2,1-3H3,(H,27,28).
What are the key properties of 4-[2-cyclopropyl-7-[1-[4-(difluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-cyclopropyl-7-[1-[4-(difluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 407.46 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-7-[1-[4-(difluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 123861453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).