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

C29H32ClFN2O3 — CID 133236153

IUPAC2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide
SMILESCCOCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C29H32ClFN2O3/c1-2-36-18-6-17-32-29(35)27(19-22-7-4-3-5-8-22)33(21-24-11-15-26(31)16-12-24)28(34)20-23-9-13-25(30)14-10-23/h3-5,7-16,27H,2,6,17-21H2,1H3,(H,32,35)
InChIKeyUAUPRIULXZAVIE-UHFFFAOYSA-N
MW511.04 g/mol
LogP5.20
Rot. Bonds13

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

2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide (PubChem CID 133236153) has the molecular formula C29H32ClFN2O3 and a molecular weight of 511.04 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide
PubChem CID133236153
Molecular FormulaC29H32ClFN2O3
Molecular Weight511.04 g/mol
Exact Mass510.21
IUPAC Name2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide
SMILESCCOCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C29H32ClFN2O3/c1-2-36-18-6-17-32-29(35)27(19-22-7-4-3-5-8-22)33(21-24-11-15-26(31)16-12-24)28(34)20-23-9-13-25(30)14-10-23/h3-5,7-16,27H,2,6,17-21H2,1H3,(H,32,35)
InChIKeyUAUPRIULXZAVIE-UHFFFAOYSA-N
XLogP5.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.04
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133215163
2-[benzyl-(2-phenylacetyl)amino]-N-(3-ethoxypropyl)-3-phenylpropanamide
CID 133214124
2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide
CID 133214958
N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133215150
2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152610
(2R)-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100515476
(2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100603449
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100606028
2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132615049
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133214684
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 132610904
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133236152

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide (CID 133236153) is 2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide is CCOCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide?
The InChIKey is UAUPRIULXZAVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN2O3/c1-2-36-18-6-17-32-29(35)27(19-22-7-4-3-5-8-22)33(21-24-11-15-26(31)16-12-24)28(34)20-23-9-13-25(30)14-10-23/h3-5,7-16,27H,2,6,17-21H2,1H3,(H,32,35).
What are the key properties of 2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide?
2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide has a molecular weight of 511.04 g/mol, XLogP of 5.20, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide is sourced from PubChem (CID 133236153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).