2-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-yl]amino]pentanoic acid

C16H20ClF3N2O3 — CID 122039862

IUPAC2-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-yl]amino]pentanoic acid
SMILESCCCC(NC(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H20ClF3N2O3/c1-3-4-13(15(24)25)21-9(2)7-14(23)22-10-5-6-12(17)11(8-10)16(18,19)20/h5-6,8-9,13,21H,3-4,7H2,1-2H3,(H,22,23)(H,24,25)
InChIKeySBUNMCUNWSMXLT-UHFFFAOYSA-N
MW380.79 g/mol
LogP3.92
Rot. Bonds8

About 2-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-yl]amino]pentanoic acid

2-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-yl]amino]pentanoic acid (PubChem CID 122039862) has the molecular formula C16H20ClF3N2O3 and a molecular weight of 380.79 g/mol. Its IUPAC name is 2-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-yl]amino]pentanoic acid
PubChem CID122039862
Molecular FormulaC16H20ClF3N2O3
Molecular Weight380.79 g/mol
Exact Mass380.11
IUPAC Name2-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-yl]amino]pentanoic acid
SMILESCCCC(NC(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H20ClF3N2O3/c1-3-4-13(15(24)25)21-9(2)7-14(23)22-10-5-6-12(17)11(8-10)16(18,19)20/h5-6,8-9,13,21H,3-4,7H2,1-2H3,(H,22,23)(H,24,25)
InChIKeySBUNMCUNWSMXLT-UHFFFAOYSA-N
XLogP3.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 60646948
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79017846
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(1-phenylethylamino)acetamide
CID 84867134
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxyacetamide
CID 60638343
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]hexanamide
CID 60852209
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(3,5-dimethylphenyl)propanediamide
CID 108953737
(3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 92708113
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 43132915
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(pentylamino)propanamide
CID 109032309

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-yl]amino]pentanoic acid?
The IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-yl]amino]pentanoic acid (CID 122039862) is 2-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-yl]amino]pentanoic acid.
What is the SMILES notation for 2-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-yl]amino]pentanoic acid?
The canonical SMILES for 2-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-yl]amino]pentanoic acid is CCCC(NC(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-yl]amino]pentanoic acid?
The InChIKey is SBUNMCUNWSMXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N2O3/c1-3-4-13(15(24)25)21-9(2)7-14(23)22-10-5-6-12(17)11(8-10)16(18,19)20/h5-6,8-9,13,21H,3-4,7H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-yl]amino]pentanoic acid?
2-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-yl]amino]pentanoic acid has a molecular weight of 380.79 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 122039862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).