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

C24H18F3N3O2 — CID 93016064

IUPAC(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3-fluorophenyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
InChIInChI=1S/C24H18F3N3O2/c25-15-3-1-4-17(12-15)28-24(31)30-10-2-5-21(30)23-29-20-11-14(6-9-22(20)32-23)18-8-7-16(26)13-19(18)27/h1,3-4,6-9,11-13,21H,2,5,10H2,(H,28,31)/t21-/m0/s1
InChIKeyLUVFNTXVQAELNN-NRFANRHFSA-N
MW437.42 g/mol
LogP6.28
Rot. Bonds3

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

(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3-fluorophenyl)pyrrolidine-1-carboxamide (PubChem CID 93016064) has the molecular formula C24H18F3N3O2 and a molecular weight of 437.42 g/mol. Its IUPAC name is (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3-fluorophenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3-fluorophenyl)pyrrolidine-1-carboxamide
PubChem CID93016064
Molecular FormulaC24H18F3N3O2
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC Name(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3-fluorophenyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
InChIInChI=1S/C24H18F3N3O2/c25-15-3-1-4-17(12-15)28-24(31)30-10-2-5-21(30)23-29-20-11-14(6-9-22(20)32-23)18-8-7-16(26)13-19(18)27/h1,3-4,6-9,11-13,21H,2,5,10H2,(H,28,31)/t21-/m0/s1
InChIKeyLUVFNTXVQAELNN-NRFANRHFSA-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

2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3,4-dimethylphenyl)pyrrolidine-1-carboxamide
CID 46107662
N-(2,4-difluorophenyl)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107648
2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide
CID 46107645
[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 93015575
(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 93016083
(2R)-N-(3-chlorophenyl)-2-[5-(2-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 93016112
(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
CID 93016074
cyclopropyl-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 93015557
(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
CID 93016082
2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide
CID 46107637
N-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107639
(2R)-N-(3-chlorophenyl)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 93015871

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3-fluorophenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3-fluorophenyl)pyrrolidine-1-carboxamide (CID 93016064) is (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3-fluorophenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3-fluorophenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3-fluorophenyl)pyrrolidine-1-carboxamide is O=C(Nc1cccc(F)c1)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1.
What is the InChIKey of (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3-fluorophenyl)pyrrolidine-1-carboxamide?
The InChIKey is LUVFNTXVQAELNN-NRFANRHFSA-N. The full InChI is InChI=1S/C24H18F3N3O2/c25-15-3-1-4-17(12-15)28-24(31)30-10-2-5-21(30)23-29-20-11-14(6-9-22(20)32-23)18-8-7-16(26)13-19(18)27/h1,3-4,6-9,11-13,21H,2,5,10H2,(H,28,31)/t21-/m0/s1.
What are the key properties of (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3-fluorophenyl)pyrrolidine-1-carboxamide?
(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3-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 (2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3-fluorophenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 93016064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).