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

C27H28F4N4O2 — CID 122642194

IUPAC4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-(1-methylpyrrolidin-3-yl)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)n2C1CCN(C)C1
InChIInChI=1S/C27H28F4N4O2/c1-15(11-18-5-8-24(21(28)12-18)36-27(29,30)31)26-32-22-13-19(25-16(2)33-37-17(25)3)6-7-23(22)35(26)20-9-10-34(4)14-20/h5-8,12-13,15,20H,9-11,14H2,1-4H3
InChIKeyFBLUWXMUNIEXMT-UHFFFAOYSA-N
MW516.54 g/mol
LogP6.57
Rot. Bonds6

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

4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 122642194) has the molecular formula C27H28F4N4O2 and a molecular weight of 516.54 g/mol. Its IUPAC name is 4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID122642194
Molecular FormulaC27H28F4N4O2
Molecular Weight516.54 g/mol
Exact Mass516.21
IUPAC Name4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-(1-methylpyrrolidin-3-yl)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)n2C1CCN(C)C1
InChIInChI=1S/C27H28F4N4O2/c1-15(11-18-5-8-24(21(28)12-18)36-27(29,30)31)26-32-22-13-19(25-16(2)33-37-17(25)3)6-7-23(22)35(26)20-9-10-34(4)14-20/h5-8,12-13,15,20H,9-11,14H2,1-4H3
InChIKeyFBLUWXMUNIEXMT-UHFFFAOYSA-N
XLogP6.57
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

Sgc-cbp30
CID 72201027
(6S)-1-(3,4-difluorophenyl)-6-(5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl)piperidin-2-one
CID 134457551
5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-1-[2-(Morpholin-4-Yl)ethyl]-2-(2-Phenylethyl)-1h-Benzimidazole
CID 72201025
PF-Cbp1
CID 119081417
5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-2-[2-(4-Methoxyphenyl)ethyl]-1-[2-(Morpholin-4-Yl)ethyl]-1h-Benzimidazole
CID 121237855
3-(4-(2-(5-(3,5-Dimethyl-4-isoxazolyl)-1-(2-(4-morpholinyl)ethyl)-1H-benzimidazol-2-yl)ethyl)phenoxy)-N,N-dimethyl-1-propanamine
CID 121237857
4-[2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-[2-(4-ethoxyphenyl)ethyl]benzimidazol-1-yl]ethyl]morpholine
CID 137319664
4-[2-[2-[2-(3-Chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]morpholine
CID 162654369
Isox inact
CID 121237856
(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
CID 172053308
4-[3-[(3-Fluorophenyl)methyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90667404
4-[3-[(4-Methoxyphenyl)methyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90667409

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-(1-methylpyrrolidin-3-yl)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-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (CID 122642194) is 4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-(1-methylpyrrolidin-3-yl)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-(1-methylpyrrolidin-3-yl)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-(1-methylpyrrolidin-3-yl)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)n2C1CCN(C)C1.
What is the InChIKey of 4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is FBLUWXMUNIEXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O2/c1-15(11-18-5-8-24(21(28)12-18)36-27(29,30)31)26-32-22-13-19(25-16(2)33-37-17(25)3)6-7-23(22)35(26)20-9-10-34(4)14-20/h5-8,12-13,15,20H,9-11,14H2,1-4H3.
What are the key properties of 4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 516.54 g/mol, XLogP of 6.57, 6 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-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 122642194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).