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

C31H28ClFN2O3 — CID 133236167

IUPACN-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
SMILESO=C(NCc1ccccc1Cl)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1
InChIInChI=1S/C31H28ClFN2O3/c32-28-14-8-7-11-25(28)20-34-31(37)29(19-23-9-3-1-4-10-23)35(21-24-15-17-26(33)18-16-24)30(36)22-38-27-12-5-2-6-13-27/h1-18,29H,19-22H2,(H,34,37)
InChIKeyBMHKSRCIWAEMMX-UHFFFAOYSA-N
MW531.03 g/mol
LogP5.81
Rot. Bonds11

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

N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide (PubChem CID 133236167) has the molecular formula C31H28ClFN2O3 and a molecular weight of 531.03 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
PubChem CID133236167
Molecular FormulaC31H28ClFN2O3
Molecular Weight531.03 g/mol
Exact Mass530.18
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
SMILESO=C(NCc1ccccc1Cl)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1
InChIInChI=1S/C31H28ClFN2O3/c32-28-14-8-7-11-25(28)20-34-31(37)29(19-23-9-3-1-4-10-23)35(21-24-15-17-26(33)18-16-24)30(36)22-38-27-12-5-2-6-13-27/h1-18,29H,19-22H2,(H,34,37)
InChIKeyBMHKSRCIWAEMMX-UHFFFAOYSA-N
XLogP5.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.03
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenylpropanamide
CID 133214815
N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 133213172
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213881
2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133214912
2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 133236162
2-[(4-chlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132615310
2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172875
(2S)-2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100741772
2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212225
N-[(2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 133236728
(2R)-2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100665126
(2S)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100705947

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide (CID 133236167) is N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide is O=C(NCc1ccccc1Cl)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide?
The InChIKey is BMHKSRCIWAEMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN2O3/c32-28-14-8-7-11-25(28)20-34-31(37)29(19-23-9-3-1-4-10-23)35(21-24-15-17-26(33)18-16-24)30(36)22-38-27-12-5-2-6-13-27/h1-18,29H,19-22H2,(H,34,37).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide?
N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide has a molecular weight of 531.03 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 133236167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).