3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide

C28H21F3N2O2 — CID 42859475

IUPAC3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(Cc1cccc(N(Cc2ccc(F)cc2)C(=O)c2cccc(F)c2)c1)Nc1ccc(F)cc1
InChIInChI=1S/C28H21F3N2O2/c29-22-9-7-19(8-10-22)18-33(28(35)21-4-2-5-24(31)17-21)26-6-1-3-20(15-26)16-27(34)32-25-13-11-23(30)12-14-25/h1-15,17H,16,18H2,(H,32,34)
InChIKeyNZRHEVAAQOGICF-UHFFFAOYSA-N
MW474.48 g/mol
LogP6.13
Rot. Bonds7

About 3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide

3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 42859475) has the molecular formula C28H21F3N2O2 and a molecular weight of 474.48 g/mol. Its IUPAC name is 3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID42859475
Molecular FormulaC28H21F3N2O2
Molecular Weight474.48 g/mol
Exact Mass474.16
IUPAC Name3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(Cc1cccc(N(Cc2ccc(F)cc2)C(=O)c2cccc(F)c2)c1)Nc1ccc(F)cc1
InChIInChI=1S/C28H21F3N2O2/c29-22-9-7-19(8-10-22)18-33(28(35)21-4-2-5-24(31)17-21)26-6-1-3-20(15-26)16-27(34)32-25-13-11-23(30)12-14-25/h1-15,17H,16,18H2,(H,32,34)
InChIKeyNZRHEVAAQOGICF-UHFFFAOYSA-N
XLogP6.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46056889
N-[3-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-3-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 46162461
N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 42859460
N-(4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]phenyl]acetamide
CID 46056352
4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 46056893
N-benzyl-N-[3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-3-fluorobenzamide
CID 42859313
N-(4-fluorophenyl)-2-[3-[(2-methoxyacetyl)-[(4-methylphenyl)methyl]amino]phenyl]acetamide
CID 46057051
N-[3-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46056800
N-benzyl-3-fluoro-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]benzamide
CID 42859312
N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide
CID 42859630
3-fluoro-N-[(4-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]benzamide
CID 92987122
3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
CID 46057014

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide (CID 42859475) is 3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide is O=C(Cc1cccc(N(Cc2ccc(F)cc2)C(=O)c2cccc(F)c2)c1)Nc1ccc(F)cc1.
What is the InChIKey of 3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is NZRHEVAAQOGICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O2/c29-22-9-7-19(8-10-22)18-33(28(35)21-4-2-5-24(31)17-21)26-6-1-3-20(15-26)16-27(34)32-25-13-11-23(30)12-14-25/h1-15,17H,16,18H2,(H,32,34).
What are the key properties of 3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide?
3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 474.48 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 42859475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).