N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-methylbutanamide

C28H31FN2O2 — CID 46052576

IUPACN-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N(Cc1cccc(F)c1)c1ccc(CC(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C28H31FN2O2/c1-21(2)16-28(33)31(20-24-10-7-11-25(29)17-24)26-14-12-22(13-15-26)18-27(32)30(3)19-23-8-5-4-6-9-23/h4-15,17,21H,16,18-20H2,1-3H3
InChIKeyMCFPIQGVGSUTSE-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.61
Rot. Bonds9

About N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-methylbutanamide

N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-methylbutanamide (PubChem CID 46052576) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-methylbutanamide
PubChem CID46052576
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC NameN-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N(Cc1cccc(F)c1)c1ccc(CC(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C28H31FN2O2/c1-21(2)16-28(33)31(20-24-10-7-11-25(29)17-24)26-14-12-22(13-15-26)18-27(32)30(3)19-23-8-5-4-6-9-23/h4-15,17,21H,16,18-20H2,1-3H3
InChIKeyMCFPIQGVGSUTSE-UHFFFAOYSA-N
XLogP5.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 46052590
N-[3-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-3-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 46056985
N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]cyclopentanecarboxamide
CID 46052623
N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide
CID 46046236
2-(4-acetamidophenyl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 27827477
3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]benzamide
CID 46046802
N-benzyl-N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-3-methoxybenzamide
CID 46052547
N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide
CID 46052683
N-benzyl-N-methyl-2-(4-sulfanylphenyl)acetamide
CID 107020688
N-methyl-2-phenyl-N-[(4-phenylphenyl)methyl]acetamide
CID 55580695
(2S)-2-amino-N-[(3-fluorophenyl)methyl]-N-methyl-3-phenylpropanamide
CID 28802517
2-amino-N-[(3-fluorophenyl)methyl]-N-methyl-3-phenylpropanamide
CID 43211990

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-methylbutanamide?
The IUPAC name of N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-methylbutanamide (CID 46052576) is N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-methylbutanamide is CC(C)CC(=O)N(Cc1cccc(F)c1)c1ccc(CC(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-methylbutanamide?
The InChIKey is MCFPIQGVGSUTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2/c1-21(2)16-28(33)31(20-24-10-7-11-25(29)17-24)26-14-12-22(13-15-26)18-27(32)30(3)19-23-8-5-4-6-9-23/h4-15,17,21H,16,18-20H2,1-3H3.
What are the key properties of N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-methylbutanamide?
N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-methylbutanamide has a molecular weight of 446.57 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 46052576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).