4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

C29H31F4N3O3 — CID 122642142

IUPAC4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(C(C)Cc1ccc(OC(F)(F)F)c(F)c1)n2CCC1CCOCC1
InChIInChI=1S/C29H31F4N3O3/c1-17(14-21-4-7-26(23(30)15-21)38-29(31,32)33)28-34-24-16-22(27-18(2)35-39-19(27)3)5-6-25(24)36(28)11-8-20-9-12-37-13-10-20/h4-7,15-17,20H,8-14H2,1-3H3
InChIKeyXRWQARNNJAOEHK-UHFFFAOYSA-N
MW545.58 g/mol
LogP7.51
Rot. Bonds8

About 4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 122642142) has the molecular formula C29H31F4N3O3 and a molecular weight of 545.58 g/mol. Its IUPAC name is 4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID122642142
Molecular FormulaC29H31F4N3O3
Molecular Weight545.58 g/mol
Exact Mass545.23
IUPAC Name4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(C(C)Cc1ccc(OC(F)(F)F)c(F)c1)n2CCC1CCOCC1
InChIInChI=1S/C29H31F4N3O3/c1-17(14-21-4-7-26(23(30)15-21)38-29(31,32)33)28-34-24-16-22(27-18(2)35-39-19(27)3)5-6-25(24)36(28)11-8-20-9-12-37-13-10-20/h4-7,15-17,20H,8-14H2,1-3H3
InChIKeyXRWQARNNJAOEHK-UHFFFAOYSA-N
XLogP7.51
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (CID 122642142) is 4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(c1)nc(C(C)Cc1ccc(OC(F)(F)F)c(F)c1)n2CCC1CCOCC1.
What is the InChIKey of 4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is XRWQARNNJAOEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N3O3/c1-17(14-21-4-7-26(23(30)15-21)38-29(31,32)33)28-34-24-16-22(27-18(2)35-39-19(27)3)5-6-25(24)36(28)11-8-20-9-12-37-13-10-20/h4-7,15-17,20H,8-14H2,1-3H3.
What are the key properties of 4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 545.58 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 122642142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).