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

C25H22FN3O2 — CID 46107540

IUPACN-benzyl-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCCC1c1nc2cc(-c3ccc(F)cc3)ccc2o1
InChIInChI=1S/C25H22FN3O2/c26-20-11-8-18(9-12-20)19-10-13-23-21(15-19)28-24(31-23)22-7-4-14-29(22)25(30)27-16-17-5-2-1-3-6-17/h1-3,5-6,8-13,15,22H,4,7,14,16H2,(H,27,30)
InChIKeyIDLBUYGBNFZYAW-UHFFFAOYSA-N
MW415.47 g/mol
LogP5.68
Rot. Bonds4

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

N-benzyl-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 46107540) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is N-benzyl-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
PubChem CID46107540
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC NameN-benzyl-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCCC1c1nc2cc(-c3ccc(F)cc3)ccc2o1
InChIInChI=1S/C25H22FN3O2/c26-20-11-8-18(9-12-20)19-10-13-23-21(15-19)28-24(31-23)22-7-4-14-29(22)25(30)27-16-17-5-2-1-3-6-17/h1-3,5-6,8-13,15,22H,4,7,14,16H2,(H,27,30)
InChIKeyIDLBUYGBNFZYAW-UHFFFAOYSA-N
XLogP5.68
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-1-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone
CID 93015293
2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide
CID 46107637
(2R)-N-(3-chlorophenyl)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 93015871
(3-fluorophenyl)-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone
CID 93015261
1-[(2S)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 93015220
1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 93015502
(2R)-N-(2-methoxyphenyl)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxamide
CID 93015909
(2S)-N-[(4-fluorophenyl)methyl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
CID 95057690
N-(2,4-difluorophenyl)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 42880513
2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide
CID 46107645
1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46107349
N-(2,4-difluorophenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 42880505

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-benzyl-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (CID 46107540) is N-benzyl-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-benzyl-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-benzyl-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is O=C(NCc1ccccc1)N1CCCC1c1nc2cc(-c3ccc(F)cc3)ccc2o1.
What is the InChIKey of N-benzyl-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is IDLBUYGBNFZYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c26-20-11-8-18(9-12-20)19-10-13-23-21(15-19)28-24(31-23)22-7-4-14-29(22)25(30)27-16-17-5-2-1-3-6-17/h1-3,5-6,8-13,15,22H,4,7,14,16H2,(H,27,30).
What are the key properties of N-benzyl-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?
N-benzyl-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 46107540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).