N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide

C31H28ClFN2O2 — CID 133215150

IUPACN-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
SMILESO=C(NCc1ccc(Cl)cc1)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C31H28ClFN2O2/c32-27-15-11-25(12-16-27)21-34-31(37)29(19-23-7-3-1-4-8-23)35(22-26-13-17-28(33)18-14-26)30(36)20-24-9-5-2-6-10-24/h1-18,29H,19-22H2,(H,34,37)
InChIKeyKOWWLBLAVZOXRQ-UHFFFAOYSA-N
MW515.03 g/mol
LogP5.98
Rot. Bonds10

About N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide

N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide (PubChem CID 133215150) has the molecular formula C31H28ClFN2O2 and a molecular weight of 515.03 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
PubChem CID133215150
Molecular FormulaC31H28ClFN2O2
Molecular Weight515.03 g/mol
Exact Mass514.18
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
SMILESO=C(NCc1ccc(Cl)cc1)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C31H28ClFN2O2/c32-27-15-11-25(12-16-27)21-34-31(37)29(19-23-7-3-1-4-8-23)35(22-26-13-17-28(33)18-14-26)30(36)20-24-9-5-2-6-10-24/h1-18,29H,19-22H2,(H,34,37)
InChIKeyKOWWLBLAVZOXRQ-UHFFFAOYSA-N
XLogP5.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.03
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133214684
N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133215178
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133236152
(2R)-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100515476
2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 133214167
2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide
CID 133236153
2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133214912
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100606028
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133215162
2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide
CID 133214644
2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152610
2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132615049

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide (CID 133215150) is N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide is O=C(NCc1ccc(Cl)cc1)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide?
The InChIKey is KOWWLBLAVZOXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN2O2/c32-27-15-11-25(12-16-27)21-34-31(37)29(19-23-7-3-1-4-8-23)35(22-26-13-17-28(33)18-14-26)30(36)20-24-9-5-2-6-10-24/h1-18,29H,19-22H2,(H,34,37).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide?
N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide has a molecular weight of 515.03 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 133215150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).