2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid

C29H32ClFN2O3 — CID 67538180

IUPAC2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid
SMILESCCC(Nc1ccc(F)c(-c2cc(C)c(C(=O)N(C)C(C)C(=O)O)c(C)c2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C29H32ClFN2O3/c1-7-26(20-8-10-24(30)16(2)12-20)32-22-9-11-25(31)23(15-22)21-13-17(3)27(18(4)14-21)28(34)33(6)19(5)29(35)36/h8-15,19,26,32H,7H2,1-6H3,(H,35,36)
InChIKeyRZWYRBOGCDKJNK-UHFFFAOYSA-N
MW511.04 g/mol
LogP7.18
Rot. Bonds8

About 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid

2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid (PubChem CID 67538180) has the molecular formula C29H32ClFN2O3 and a molecular weight of 511.04 g/mol. Its IUPAC name is 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid
PubChem CID67538180
Molecular FormulaC29H32ClFN2O3
Molecular Weight511.04 g/mol
Exact Mass510.21
IUPAC Name2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid
SMILESCCC(Nc1ccc(F)c(-c2cc(C)c(C(=O)N(C)C(C)C(=O)O)c(C)c2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C29H32ClFN2O3/c1-7-26(20-8-10-24(30)16(2)12-20)32-22-9-11-25(31)23(15-22)21-13-17(3)27(18(4)14-21)28(34)33(6)19(5)29(35)36/h8-15,19,26,32H,7H2,1-6H3,(H,35,36)
InChIKeyRZWYRBOGCDKJNK-UHFFFAOYSA-N
XLogP7.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.04
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
CID 67536834
(2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid
CID 59393788
2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
CID 67538163
(2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid
CID 46701277
1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 53340674
2-[[2-chloro-4-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]benzoyl]-methylamino]propanoic acid
CID 67537898
3-chloro-N-[1-(4-chlorophenyl)propyl]-4-fluoroaniline
CID 43119213
2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid
CID 67538796
3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline
CID 141300823
4-chloro-3-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline
CID 43721457
4-[1-(3-chloro-4-fluoroanilino)propyl]phenol
CID 43119212
2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid
CID 142901652

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid (CID 67538180) is 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid is CCC(Nc1ccc(F)c(-c2cc(C)c(C(=O)N(C)C(C)C(=O)O)c(C)c2)c1)c1ccc(Cl)c(C)c1.
What is the InChIKey of 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid?
The InChIKey is RZWYRBOGCDKJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN2O3/c1-7-26(20-8-10-24(30)16(2)12-20)32-22-9-11-25(31)23(15-22)21-13-17(3)27(18(4)14-21)28(34)33(6)19(5)29(35)36/h8-15,19,26,32H,7H2,1-6H3,(H,35,36).
What are the key properties of 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid?
2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid has a molecular weight of 511.04 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 67538180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).