(3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid

C14H13F3N2O3 — CID 129392471

IUPAC(3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O3/c1-8(5-13(21)22)4-12(20)19-10-3-2-9(7-18)11(6-10)14(15,16)17/h2-3,6,8H,4-5H2,1H3,(H,19,20)(H,21,22)/t8-/m0/s1
InChIKeyNZADBZUSMGGMBM-QMMMGPOBSA-N
MW314.26 g/mol
LogP3.02
Rot. Bonds5

About (3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid

(3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid (PubChem CID 129392471) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is (3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid
PubChem CID129392471
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Name(3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O3/c1-8(5-13(21)22)4-12(20)19-10-3-2-9(7-18)11(6-10)14(15,16)17/h2-3,6,8H,4-5H2,1H3,(H,19,20)(H,21,22)/t8-/m0/s1
InChIKeyNZADBZUSMGGMBM-QMMMGPOBSA-N
XLogP3.02
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
5-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 82014244
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 81066678
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-hydroxybutanamide
CID 79193474
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 96518172
5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide
CID 107910213
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea
CID 154749442
6-[4-cyano-3-(trifluoromethyl)phenyl]-N-(9-ethylcarbazol-3-yl)-3-methyl-5-oxohexanamide
CID 159935099

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid (CID 129392471) is (3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid is C[C@H](CC(=O)O)CC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid?
The InChIKey is NZADBZUSMGGMBM-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-8(5-13(21)22)4-12(20)19-10-3-2-9(7-18)11(6-10)14(15,16)17/h2-3,6,8H,4-5H2,1H3,(H,19,20)(H,21,22)/t8-/m0/s1.
What are the key properties of (3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid?
(3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid has a molecular weight of 314.26 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 129392471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).