2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide

C24H18F3N3O2 — CID 46107645

IUPAC2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccccc1F)N1CCCC1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
InChIInChI=1S/C24H18F3N3O2/c25-15-8-9-16(18(27)13-15)14-7-10-22-20(12-14)28-23(32-22)21-6-3-11-30(21)24(31)29-19-5-2-1-4-17(19)26/h1-2,4-5,7-10,12-13,21H,3,6,11H2,(H,29,31)
InChIKeyCKWAZSNAFBBJBB-UHFFFAOYSA-N
MW437.42 g/mol
LogP6.28
Rot. Bonds3

About 2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide

2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide (PubChem CID 46107645) has the molecular formula C24H18F3N3O2 and a molecular weight of 437.42 g/mol. Its IUPAC name is 2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide
PubChem CID46107645
Molecular FormulaC24H18F3N3O2
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC Name2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccccc1F)N1CCCC1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
InChIInChI=1S/C24H18F3N3O2/c25-15-8-9-16(18(27)13-15)14-7-10-22-20(12-14)28-23(32-22)21-6-3-11-30(21)24(31)29-19-5-2-1-4-17(19)26/h1-2,4-5,7-10,12-13,21H,3,6,11H2,(H,29,31)
InChIKeyCKWAZSNAFBBJBB-UHFFFAOYSA-N
XLogP6.28
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-difluorophenyl)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107648
(2R)-N-(2-fluorophenyl)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 93016120
(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 93016083
(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
CID 93016082
(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-ethoxyphenyl)pyrrolidine-1-carboxamide
CID 93016102
(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 93016064
N-(2,4-difluorophenyl)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107741
(2R)-N-(2,4-difluorophenyl)-2-[5-[2-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 93016202
(2S)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
CID 93016136
N-(2,4-difluorophenyl)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 42880513
cyclopropyl-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 93015557
2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide
CID 46107637

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide (CID 46107645) is 2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide is O=C(Nc1ccccc1F)N1CCCC1c1nc2cc(-c3ccc(F)cc3F)ccc2o1.
What is the InChIKey of 2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide?
The InChIKey is CKWAZSNAFBBJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2/c25-15-8-9-16(18(27)13-15)14-7-10-22-20(12-14)28-23(32-22)21-6-3-11-30(21)24(31)29-19-5-2-1-4-17(19)26/h1-2,4-5,7-10,12-13,21H,3,6,11H2,(H,29,31).
What are the key properties of 2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide?
2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide has a molecular weight of 437.42 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 46107645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).