4-cyano-N-[(4-fluorophenyl)methyl]-N-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide

C27H26FN3O2 — CID 42859549

IUPAC4-cyano-N-[(4-fluorophenyl)methyl]-N-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide
SMILESCC(C)CNC(=O)Cc1cccc(N(Cc2ccc(F)cc2)C(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C27H26FN3O2/c1-19(2)17-30-26(32)15-22-4-3-5-25(14-22)31(18-21-8-12-24(28)13-9-21)27(33)23-10-6-20(16-29)7-11-23/h3-14,19H,15,17-18H2,1-2H3,(H,30,32)
InChIKeyGVCDIARBVUSIJE-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.86
Rot. Bonds8

About 4-cyano-N-[(4-fluorophenyl)methyl]-N-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide

4-cyano-N-[(4-fluorophenyl)methyl]-N-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide (PubChem CID 42859549) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 4-cyano-N-[(4-fluorophenyl)methyl]-N-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(4-fluorophenyl)methyl]-N-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide
PubChem CID42859549
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name4-cyano-N-[(4-fluorophenyl)methyl]-N-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide
SMILESCC(C)CNC(=O)Cc1cccc(N(Cc2ccc(F)cc2)C(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C27H26FN3O2/c1-19(2)17-30-26(32)15-22-4-3-5-25(14-22)31(18-21-8-12-24(28)13-9-21)27(33)23-10-6-20(16-29)7-11-23/h3-14,19H,15,17-18H2,1-2H3,(H,30,32)
InChIKeyGVCDIARBVUSIJE-UHFFFAOYSA-N
XLogP4.86
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 46056722
N-benzyl-4-cyano-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]benzamide
CID 46056715
4-chloro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46056889
N-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
CID 46056725
N-[3-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46056800
N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 42859460
4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 46056893
3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42859475
N-[(3-methylphenyl)methyl]-N-[4-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide
CID 46052704
N-[3-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-3-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 46162461
N-benzyl-4-methyl-N-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]benzamide
CID 93333842
2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46056347

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(4-fluorophenyl)methyl]-N-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide?
The IUPAC name of 4-cyano-N-[(4-fluorophenyl)methyl]-N-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide (CID 42859549) is 4-cyano-N-[(4-fluorophenyl)methyl]-N-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide.
What is the SMILES notation for 4-cyano-N-[(4-fluorophenyl)methyl]-N-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide?
The canonical SMILES for 4-cyano-N-[(4-fluorophenyl)methyl]-N-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide is CC(C)CNC(=O)Cc1cccc(N(Cc2ccc(F)cc2)C(=O)c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-cyano-N-[(4-fluorophenyl)methyl]-N-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide?
The InChIKey is GVCDIARBVUSIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-19(2)17-30-26(32)15-22-4-3-5-25(14-22)31(18-21-8-12-24(28)13-9-21)27(33)23-10-6-20(16-29)7-11-23/h3-14,19H,15,17-18H2,1-2H3,(H,30,32).
What are the key properties of 4-cyano-N-[(4-fluorophenyl)methyl]-N-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide?
4-cyano-N-[(4-fluorophenyl)methyl]-N-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide has a molecular weight of 443.52 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(4-fluorophenyl)methyl]-N-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide is sourced from PubChem (CID 42859549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).