3-[[2-chloro-5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid

C21H22Cl2F3NO2 — CID 58374528

IUPAC3-[[2-chloro-5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid
SMILESCc1cc([C@H](Cc2ccc(Cl)c(CNCCC(=O)O)c2)C(F)(F)F)cc(C)c1Cl
InChIInChI=1S/C21H22Cl2F3NO2/c1-12-7-15(8-13(2)20(12)23)17(21(24,25)26)10-14-3-4-18(22)16(9-14)11-27-6-5-19(28)29/h3-4,7-9,17,27H,5-6,10-11H2,1-2H3,(H,28,29)/t17-/m0/s1
InChIKeyMSXRTMHKFLBANT-KRWDZBQOSA-N
MW448.31 g/mol
LogP6.06
Rot. Bonds8

About 3-[[2-chloro-5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid

3-[[2-chloro-5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid (PubChem CID 58374528) has the molecular formula C21H22Cl2F3NO2 and a molecular weight of 448.31 g/mol. Its IUPAC name is 3-[[2-chloro-5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-chloro-5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid
PubChem CID58374528
Molecular FormulaC21H22Cl2F3NO2
Molecular Weight448.31 g/mol
Exact Mass447.10
IUPAC Name3-[[2-chloro-5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid
SMILESCc1cc([C@H](Cc2ccc(Cl)c(CNCCC(=O)O)c2)C(F)(F)F)cc(C)c1Cl
InChIInChI=1S/C21H22Cl2F3NO2/c1-12-7-15(8-13(2)20(12)23)17(21(24,25)26)10-14-3-4-18(22)16(9-14)11-27-6-5-19(28)29/h3-4,7-9,17,27H,5-6,10-11H2,1-2H3,(H,28,29)/t17-/m0/s1
InChIKeyMSXRTMHKFLBANT-KRWDZBQOSA-N
XLogP6.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.31
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[2-chloro-5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[2-chloro-5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid (CID 58374528) is 3-[[2-chloro-5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-chloro-5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[2-chloro-5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid is Cc1cc([C@H](Cc2ccc(Cl)c(CNCCC(=O)O)c2)C(F)(F)F)cc(C)c1Cl.
What is the InChIKey of 3-[[2-chloro-5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid?
The InChIKey is MSXRTMHKFLBANT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22Cl2F3NO2/c1-12-7-15(8-13(2)20(12)23)17(21(24,25)26)10-14-3-4-18(22)16(9-14)11-27-6-5-19(28)29/h3-4,7-9,17,27H,5-6,10-11H2,1-2H3,(H,28,29)/t17-/m0/s1.
What are the key properties of 3-[[2-chloro-5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid?
3-[[2-chloro-5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid has a molecular weight of 448.31 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 58374528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).