4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-1,3-oxazole

C24H23F3N4O — CID 25204769

IUPAC4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-1,3-oxazole
SMILESC[C@@H]1CCCN1Cc1coc(-c2ccc(Cn3c(C(F)(F)F)nc4ccccc43)cc2)n1
InChIInChI=1S/C24H23F3N4O/c1-16-5-4-12-30(16)14-19-15-32-22(28-19)18-10-8-17(9-11-18)13-31-21-7-3-2-6-20(21)29-23(31)24(25,26)27/h2-3,6-11,15-16H,4-5,12-14H2,1H3/t16-/m1/s1
InChIKeyAZFJQDQDRGIDSJ-MRXNPFEDSA-N
MW440.47 g/mol
LogP5.74
Rot. Bonds5

About 4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-1,3-oxazole

4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-1,3-oxazole (PubChem CID 25204769) has the molecular formula C24H23F3N4O and a molecular weight of 440.47 g/mol. Its IUPAC name is 4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-1,3-oxazole
PubChem CID25204769
Molecular FormulaC24H23F3N4O
Molecular Weight440.47 g/mol
Exact Mass440.18
IUPAC Name4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-1,3-oxazole
SMILESC[C@@H]1CCCN1Cc1coc(-c2ccc(Cn3c(C(F)(F)F)nc4ccccc43)cc2)n1
InChIInChI=1S/C24H23F3N4O/c1-16-5-4-12-30(16)14-19-15-32-22(28-19)18-10-8-17(9-11-18)13-31-21-7-3-2-6-20(21)29-23(31)24(25,26)27/h2-3,6-11,15-16H,4-5,12-14H2,1H3/t16-/m1/s1
InChIKeyAZFJQDQDRGIDSJ-MRXNPFEDSA-N
XLogP5.74
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-1,3-oxazole?
The IUPAC name of 4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-1,3-oxazole (CID 25204769) is 4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-1,3-oxazole?
The canonical SMILES for 4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-1,3-oxazole is C[C@@H]1CCCN1Cc1coc(-c2ccc(Cn3c(C(F)(F)F)nc4ccccc43)cc2)n1.
What is the InChIKey of 4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-1,3-oxazole?
The InChIKey is AZFJQDQDRGIDSJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23F3N4O/c1-16-5-4-12-30(16)14-19-15-32-22(28-19)18-10-8-17(9-11-18)13-31-21-7-3-2-6-20(21)29-23(31)24(25,26)27/h2-3,6-11,15-16H,4-5,12-14H2,1H3/t16-/m1/s1.
What are the key properties of 4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-1,3-oxazole?
4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-1,3-oxazole has a molecular weight of 440.47 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-1,3-oxazole is sourced from PubChem (CID 25204769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).