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

C22H25ClF3NO2 — CID 58374481

IUPAC3-[[5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methylamino]propanoic acid
SMILESCc1ccc(C[C@@H](c2cc(C)c(Cl)c(C)c2)C(F)(F)F)cc1CNCCC(=O)O
InChIInChI=1S/C22H25ClF3NO2/c1-13-4-5-16(10-18(13)12-27-7-6-20(28)29)11-19(22(24,25)26)17-8-14(2)21(23)15(3)9-17/h4-5,8-10,19,27H,6-7,11-12H2,1-3H3,(H,28,29)/t19-/m0/s1
InChIKeyQERHHCIJUZIFAM-IBGZPJMESA-N
MW427.89 g/mol
LogP5.72
Rot. Bonds8

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

3-[[5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methylamino]propanoic acid (PubChem CID 58374481) has the molecular formula C22H25ClF3NO2 and a molecular weight of 427.89 g/mol. Its IUPAC name is 3-[[5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methylamino]propanoic acid
PubChem CID58374481
Molecular FormulaC22H25ClF3NO2
Molecular Weight427.89 g/mol
Exact Mass427.15
IUPAC Name3-[[5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methylamino]propanoic acid
SMILESCc1ccc(C[C@@H](c2cc(C)c(Cl)c(C)c2)C(F)(F)F)cc1CNCCC(=O)O
InChIInChI=1S/C22H25ClF3NO2/c1-13-4-5-16(10-18(13)12-27-7-6-20(28)29)11-19(22(24,25)26)17-8-14(2)21(23)15(3)9-17/h4-5,8-10,19,27H,6-7,11-12H2,1-3H3,(H,28,29)/t19-/m0/s1
InChIKeyQERHHCIJUZIFAM-IBGZPJMESA-N
XLogP5.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.89
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
CID 44543500
1-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
CID 44543495
2-[4-Chloro-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 44160258
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 58374424
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 58374425
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 58374432
3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid
CID 58374433
(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374443
1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 58374452
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 58374462
3-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2,6-dimethylphenyl]methylamino]propanoic acid
CID 58374465
1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 58374477

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methylamino]propanoic acid (CID 58374481) is 3-[[5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methylamino]propanoic acid is Cc1ccc(C[C@@H](c2cc(C)c(Cl)c(C)c2)C(F)(F)F)cc1CNCCC(=O)O.
What is the InChIKey of 3-[[5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methylamino]propanoic acid?
The InChIKey is QERHHCIJUZIFAM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25ClF3NO2/c1-13-4-5-16(10-18(13)12-27-7-6-20(28)29)11-19(22(24,25)26)17-8-14(2)21(23)15(3)9-17/h4-5,8-10,19,27H,6-7,11-12H2,1-3H3,(H,28,29)/t19-/m0/s1.
What are the key properties of 3-[[5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methylamino]propanoic acid?
3-[[5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methylamino]propanoic acid has a molecular weight of 427.89 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methylamino]propanoic acid is sourced from PubChem (CID 58374481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).