N-[3-[4-fluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxo-1-phenylpropyl]benzamide

C28H24FN3O2 — CID 55888838

IUPACN-[3-[4-fluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxo-1-phenylpropyl]benzamide
SMILESO=C(NC(CC(=O)N(Cc1ccccn1)c1ccc(F)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24FN3O2/c29-23-14-16-25(17-15-23)32(20-24-13-7-8-18-30-24)27(33)19-26(21-9-3-1-4-10-21)31-28(34)22-11-5-2-6-12-22/h1-18,26H,19-20H2,(H,31,34)
InChIKeyHDCSJBFIGBEORZ-UHFFFAOYSA-N
MW453.52 g/mol
LogP5.32
Rot. Bonds8

About N-[3-[4-fluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxo-1-phenylpropyl]benzamide

N-[3-[4-fluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 55888838) has the molecular formula C28H24FN3O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[3-[4-fluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound NameN-[3-[4-fluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxo-1-phenylpropyl]benzamide
PubChem CID55888838
Molecular FormulaC28H24FN3O2
Molecular Weight453.52 g/mol
Exact Mass453.19
IUPAC NameN-[3-[4-fluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxo-1-phenylpropyl]benzamide
SMILESO=C(NC(CC(=O)N(Cc1ccccn1)c1ccc(F)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24FN3O2/c29-23-14-16-25(17-15-23)32(20-24-13-7-8-18-30-24)27(33)19-26(21-9-3-1-4-10-21)31-28(34)22-11-5-2-6-12-22/h1-18,26H,19-20H2,(H,31,34)
InChIKeyHDCSJBFIGBEORZ-UHFFFAOYSA-N
XLogP5.32
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
N-[3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 46647738
N-[3-oxo-1-phenyl-3-(pyridin-2-ylamino)propyl]benzamide
CID 134014968
N-[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 40591318
N-[3-oxo-1-phenyl-3-[3-(pyridin-2-ylmethoxy)anilino]propyl]benzamide
CID 46460902
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
N-[(1S)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 9210450
4-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184399
N-phenyl-N-(pyridin-2-ylmethyl)benzamide
CID 12559708
N-(4-chlorophenyl)-2-(4-fluorophenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 55889469
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-fluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of N-[3-[4-fluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxo-1-phenylpropyl]benzamide (CID 55888838) is N-[3-[4-fluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for N-[3-[4-fluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for N-[3-[4-fluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxo-1-phenylpropyl]benzamide is O=C(NC(CC(=O)N(Cc1ccccn1)c1ccc(F)cc1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[3-[4-fluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is HDCSJBFIGBEORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O2/c29-23-14-16-25(17-15-23)32(20-24-13-7-8-18-30-24)27(33)19-26(21-9-3-1-4-10-21)31-28(34)22-11-5-2-6-12-22/h1-18,26H,19-20H2,(H,31,34).
What are the key properties of N-[3-[4-fluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxo-1-phenylpropyl]benzamide?
N-[3-[4-fluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 453.52 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-fluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 55888838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).