2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C29H32ClFN2O3 — CID 132620726

IUPAC2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C29H32ClFN2O3/c1-4-14-32-29(35)26(17-22-10-6-5-7-11-22)33(18-23-12-8-9-13-25(23)31)27(34)19-36-24-15-20(2)28(30)21(3)16-24/h5-13,15-16,26H,4,14,17-19H2,1-3H3,(H,32,35)
InChIKeyMFACWJZGCYOCIA-UHFFFAOYSA-N
MW511.04 g/mol
LogP5.64
Rot. Bonds11

About 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132620726) has the molecular formula C29H32ClFN2O3 and a molecular weight of 511.04 g/mol. Its IUPAC name is 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132620726
Molecular FormulaC29H32ClFN2O3
Molecular Weight511.04 g/mol
Exact Mass510.21
IUPAC Name2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C29H32ClFN2O3/c1-4-14-32-29(35)26(17-22-10-6-5-7-11-22)33(18-23-12-8-9-13-25(23)31)27(34)19-36-24-15-20(2)28(30)21(3)16-24/h5-13,15-16,26H,4,14,17-19H2,1-3H3,(H,32,35)
InChIKeyMFACWJZGCYOCIA-UHFFFAOYSA-N
XLogP5.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.04
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132618896
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200793
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201132
(2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100541439
(2R)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100639220
2-[(2-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132618357
2-[[2-(2-fluorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132614356
N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231988
2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172441
2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132619938
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232755
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744899

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 132620726) is 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is MFACWJZGCYOCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN2O3/c1-4-14-32-29(35)26(17-22-10-6-5-7-11-22)33(18-23-12-8-9-13-25(23)31)27(34)19-36-24-15-20(2)28(30)21(3)16-24/h5-13,15-16,26H,4,14,17-19H2,1-3H3,(H,32,35).
What are the key properties of 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 511.04 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132620726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).