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

C20H20Cl2F3NO2 — CID 58374433

IUPAC3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid
SMILESCc1cc([C@H](Cc2ccc(Cl)c(CNCCC(=O)O)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H20Cl2F3NO2/c1-12-8-14(3-5-17(12)21)16(20(23,24)25)10-13-2-4-18(22)15(9-13)11-26-7-6-19(27)28/h2-5,8-9,16,26H,6-7,10-11H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyOUZVEFRCYFGEDS-INIZCTEOSA-N
MW434.29 g/mol
LogP5.75
Rot. Bonds8

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

3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid (PubChem CID 58374433) has the molecular formula C20H20Cl2F3NO2 and a molecular weight of 434.29 g/mol. Its IUPAC name is 3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid
PubChem CID58374433
Molecular FormulaC20H20Cl2F3NO2
Molecular Weight434.29 g/mol
Exact Mass433.08
IUPAC Name3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid
SMILESCc1cc([C@H](Cc2ccc(Cl)c(CNCCC(=O)O)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H20Cl2F3NO2/c1-12-8-14(3-5-17(12)21)16(20(23,24)25)10-13-2-4-18(22)15(9-13)11-26-7-6-19(27)28/h2-5,8-9,16,26H,6-7,10-11H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyOUZVEFRCYFGEDS-INIZCTEOSA-N
XLogP5.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.29
LogP ≤ 55.75
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-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid with MolForge

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Related Compounds

3-[[(1S)-1-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]amino]propanoic acid
CID 53339764
N',N'-bis[(4-chlorophenyl)methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796760
N'-benzyl-N'-[(4-chlorophenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796762
N'-benzyl-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796792
N',N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796797
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
1-(2,4-dichlorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
CID 44543496
(3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374419
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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid (CID 58374433) is 3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid is Cc1cc([C@H](Cc2ccc(Cl)c(CNCCC(=O)O)c2)C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid?
The InChIKey is OUZVEFRCYFGEDS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20Cl2F3NO2/c1-12-8-14(3-5-17(12)21)16(20(23,24)25)10-13-2-4-18(22)15(9-13)11-26-7-6-19(27)28/h2-5,8-9,16,26H,6-7,10-11H2,1H3,(H,27,28)/t16-/m0/s1.
What are the key properties of 3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid?
3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid has a molecular weight of 434.29 g/mol, XLogP of 5.75, 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-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 58374433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).