phenyl-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone

C25H19F3N2O2 — CID 46107477

IUPACphenyl-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCCC1c1nc2cc(-c3ccccc3C(F)(F)F)ccc2o1
InChIInChI=1S/C25H19F3N2O2/c26-25(27,28)19-10-5-4-9-18(19)17-12-13-22-20(15-17)29-23(32-22)21-11-6-14-30(21)24(31)16-7-2-1-3-8-16/h1-5,7-10,12-13,15,21H,6,11,14H2
InChIKeySNIAXTNHXXSHSV-UHFFFAOYSA-N
MW436.43 g/mol
LogP6.49
Rot. Bonds3

About phenyl-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone

phenyl-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 46107477) has the molecular formula C25H19F3N2O2 and a molecular weight of 436.43 g/mol. Its IUPAC name is phenyl-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID46107477
Molecular FormulaC25H19F3N2O2
Molecular Weight436.43 g/mol
Exact Mass436.14
IUPAC Namephenyl-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCCC1c1nc2cc(-c3ccccc3C(F)(F)F)ccc2o1
InChIInChI=1S/C25H19F3N2O2/c26-25(27,28)19-10-5-4-9-18(19)17-12-13-22-20(15-17)29-23(32-22)21-11-6-14-30(21)24(31)16-7-2-1-3-8-16/h1-5,7-10,12-13,15,21H,6,11,14H2
InChIKeySNIAXTNHXXSHSV-UHFFFAOYSA-N
XLogP6.49
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenyl-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of phenyl-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (CID 46107477) is phenyl-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for phenyl-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for phenyl-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is O=C(c1ccccc1)N1CCCC1c1nc2cc(-c3ccccc3C(F)(F)F)ccc2o1.
What is the InChIKey of phenyl-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is SNIAXTNHXXSHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O2/c26-25(27,28)19-10-5-4-9-18(19)17-12-13-22-20(15-17)29-23(32-22)21-11-6-14-30(21)24(31)16-7-2-1-3-8-16/h1-5,7-10,12-13,15,21H,6,11,14H2.
What are the key properties of phenyl-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?
phenyl-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 436.43 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 46107477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).