4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid

C20H19ClF3NO4 — CID 155695476

IUPAC4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
SMILESCN(C(=O)OCc1ccccc1)C(CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O
InChIInChI=1S/C20H19ClF3NO4/c1-25(19(28)29-12-14-5-3-2-4-6-14)17(18(26)27)10-8-13-7-9-15(16(21)11-13)20(22,23)24/h2-7,9,11,17H,8,10,12H2,1H3,(H,26,27)
InChIKeyGGQNQIKXYPZFLE-UHFFFAOYSA-N
MW429.82 g/mol
LogP5.01
Rot. Bonds7

About 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid

4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid (PubChem CID 155695476) has the molecular formula C20H19ClF3NO4 and a molecular weight of 429.82 g/mol. Its IUPAC name is 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
PubChem CID155695476
Molecular FormulaC20H19ClF3NO4
Molecular Weight429.82 g/mol
Exact Mass429.10
IUPAC Name4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
SMILESCN(C(=O)OCc1ccccc1)C(CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O
InChIInChI=1S/C20H19ClF3NO4/c1-25(19(28)29-12-14-5-3-2-4-6-14)17(18(26)27)10-8-13-7-9-15(16(21)11-13)20(22,23)24/h2-7,9,11,17H,8,10,12H2,1H3,(H,26,27)
InChIKeyGGQNQIKXYPZFLE-UHFFFAOYSA-N
XLogP5.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.82
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl 1-(phenylmethyl) 4-[3-chloro-4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3(2H)-pyridinedicarboxylate
CID 59256027
Benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate
CID 155127975
Benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 155127990
3-[3-Chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155128021
4-[3-Chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 155128023
4-[3-Chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 155128047
benzyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155135754
Benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 155695159
Benzyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]butanoate
CID 155695166
3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155695179
Benzyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoate
CID 155695197
3-[3-Chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 155695219

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
The IUPAC name of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid (CID 155695476) is 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
The canonical SMILES for 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid is CN(C(=O)OCc1ccccc1)C(CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O.
What is the InChIKey of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
The InChIKey is GGQNQIKXYPZFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO4/c1-25(19(28)29-12-14-5-3-2-4-6-14)17(18(26)27)10-8-13-7-9-15(16(21)11-13)20(22,23)24/h2-7,9,11,17H,8,10,12H2,1H3,(H,26,27).
What are the key properties of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid has a molecular weight of 429.82 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid is sourced from PubChem (CID 155695476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).