N-benzyl-4-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide

C28H26FN3O2 — CID 24718113

IUPACN-benzyl-4-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
SMILESO=C(c1ccc(F)cc1)N(Cc1ccccc1)Cc1c(-c2ccccc2)noc1N1CCCC1
InChIInChI=1S/C28H26FN3O2/c29-24-15-13-23(14-16-24)27(33)32(19-21-9-3-1-4-10-21)20-25-26(22-11-5-2-6-12-22)30-34-28(25)31-17-7-8-18-31/h1-6,9-16H,7-8,17-20H2
InChIKeyCMEMWQJJEJHDFG-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.92
Rot. Bonds7

About N-benzyl-4-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide

N-benzyl-4-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide (PubChem CID 24718113) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is N-benzyl-4-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
PubChem CID24718113
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC NameN-benzyl-4-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
SMILESO=C(c1ccc(F)cc1)N(Cc1ccccc1)Cc1c(-c2ccccc2)noc1N1CCCC1
InChIInChI=1S/C28H26FN3O2/c29-24-15-13-23(14-16-24)27(33)32(19-21-9-3-1-4-10-21)20-25-26(22-11-5-2-6-12-22)30-34-28(25)31-17-7-8-18-31/h1-6,9-16H,7-8,17-20H2
InChIKeyCMEMWQJJEJHDFG-UHFFFAOYSA-N
XLogP5.92
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide?
The IUPAC name of N-benzyl-4-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide (CID 24718113) is N-benzyl-4-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide.
What is the SMILES notation for N-benzyl-4-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide?
The canonical SMILES for N-benzyl-4-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide is O=C(c1ccc(F)cc1)N(Cc1ccccc1)Cc1c(-c2ccccc2)noc1N1CCCC1.
What is the InChIKey of N-benzyl-4-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide?
The InChIKey is CMEMWQJJEJHDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c29-24-15-13-23(14-16-24)27(33)32(19-21-9-3-1-4-10-21)20-25-26(22-11-5-2-6-12-22)30-34-28(25)31-17-7-8-18-31/h1-6,9-16H,7-8,17-20H2.
What are the key properties of N-benzyl-4-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide?
N-benzyl-4-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide has a molecular weight of 455.53 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide is sourced from PubChem (CID 24718113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).