2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-prop-2-enylpropanamide

C27H26ClFN2O3 — CID 133214850

IUPAC2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C27H26ClFN2O3/c1-2-16-30-27(33)24(17-20-8-4-3-5-9-20)31(18-21-12-14-22(29)15-13-21)26(32)19-34-25-11-7-6-10-23(25)28/h2-15,24H,1,16-19H2,(H,30,33)
InChIKeyWMJGVBROAYGSSJ-UHFFFAOYSA-N
MW480.97 g/mol
LogP4.80
Rot. Bonds11

About 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-prop-2-enylpropanamide

2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-prop-2-enylpropanamide (PubChem CID 133214850) has the molecular formula C27H26ClFN2O3 and a molecular weight of 480.97 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-prop-2-enylpropanamide
PubChem CID133214850
Molecular FormulaC27H26ClFN2O3
Molecular Weight480.97 g/mol
Exact Mass480.16
IUPAC Name2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C27H26ClFN2O3/c1-2-16-30-27(33)24(17-20-8-4-3-5-9-20)31(18-21-12-14-22(29)15-13-21)26(32)19-34-25-11-7-6-10-23(25)28/h2-15,24H,1,16-19H2,(H,30,33)
InChIKeyWMJGVBROAYGSSJ-UHFFFAOYSA-N
XLogP4.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide
CID 133213876
2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-prop-2-enylpropanamide
CID 133214311
2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133214912
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-2-phenyl-N-prop-2-enylacetamide
CID 133236895
N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133214391
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213881
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 133213879
N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 133236167
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100689050
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-phenyl-N-prop-2-enylacetamide
CID 133238462
N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133232077
(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581800

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-prop-2-enylpropanamide?
The IUPAC name of 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-prop-2-enylpropanamide (CID 133214850) is 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-prop-2-enylpropanamide?
The canonical SMILES for 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-prop-2-enylpropanamide is C=CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl.
What is the InChIKey of 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-prop-2-enylpropanamide?
The InChIKey is WMJGVBROAYGSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN2O3/c1-2-16-30-27(33)24(17-20-8-4-3-5-9-20)31(18-21-12-14-22(29)15-13-21)26(32)19-34-25-11-7-6-10-23(25)28/h2-15,24H,1,16-19H2,(H,30,33).
What are the key properties of 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-prop-2-enylpropanamide?
2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-prop-2-enylpropanamide has a molecular weight of 480.97 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 133214850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).