2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C30H31Cl3N2O2 — CID 133177876

IUPAC2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H31Cl3N2O2/c31-24-14-11-22(12-15-24)20-35(29(36)19-23-13-16-26(32)27(33)17-23)28(18-21-7-3-1-4-8-21)30(37)34-25-9-5-2-6-10-25/h1,3-4,7-8,11-17,25,28H,2,5-6,9-10,18-20H2,(H,34,37)
InChIKeyUTZXXVDYQXRQAO-UHFFFAOYSA-N
MW557.95 g/mol
LogP7.28
Rot. Bonds9

About 2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133177876) has the molecular formula C30H31Cl3N2O2 and a molecular weight of 557.95 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133177876
Molecular FormulaC30H31Cl3N2O2
Molecular Weight557.95 g/mol
Exact Mass556.15
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H31Cl3N2O2/c31-24-14-11-22(12-15-24)20-35(29(36)19-23-13-16-26(32)27(33)17-23)28(18-21-7-3-1-4-8-21)30(37)34-25-9-5-2-6-10-25/h1,3-4,7-8,11-17,25,28H,2,5-6,9-10,18-20H2,(H,34,37)
InChIKeyUTZXXVDYQXRQAO-UHFFFAOYSA-N
XLogP7.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.95
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508712
2-[benzyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263656
2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251462
(2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100656637
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100656589
(2R)-2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603817
(2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504223
2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177873
2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253123
(2R)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585890
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133251482
N-cyclopentyl-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133251577

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133177876) is 2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is UTZXXVDYQXRQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl3N2O2/c31-24-14-11-22(12-15-24)20-35(29(36)19-23-13-16-26(32)27(33)17-23)28(18-21-7-3-1-4-8-21)30(37)34-25-9-5-2-6-10-25/h1,3-4,7-8,11-17,25,28H,2,5-6,9-10,18-20H2,(H,34,37).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 557.95 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133177876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).