3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

C19H28F3N3O4 — CID 175327079

IUPAC3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)CC(C(=O)NCCC(=O)O)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O
InChIInChI=1S/C19H28F3N3O4/c1-12(2)9-15(18(29)23-7-5-17(27)28)25-11-13(6-8-24(3)4)14(10-16(25)26)19(20,21)22/h10-12,15H,5-9H2,1-4H3,(H,23,29)(H,27,28)
InChIKeyYMDGJEHHQGMYHH-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.15
Rot. Bonds10

About 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 175327079) has the molecular formula C19H28F3N3O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
PubChem CID175327079
Molecular FormulaC19H28F3N3O4
Molecular Weight419.44 g/mol
Exact Mass419.20
IUPAC Name3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)CC(C(=O)NCCC(=O)O)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O
InChIInChI=1S/C19H28F3N3O4/c1-12(2)9-15(18(29)23-7-5-17(27)28)25-11-13(6-8-24(3)4)14(10-16(25)26)19(20,21)22/h10-12,15H,5-9H2,1-4H3,(H,23,29)(H,27,28)
InChIKeyYMDGJEHHQGMYHH-UHFFFAOYSA-N
XLogP2.15
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-imino-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
CID 176690731
(3S)-3-[5-(4-chloro-2,6-dimethylphenyl)-2,3-dimethylphenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane
CID 158484905
(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2-methyl-1,3-dioxoisoindol-5-yl]propanoic acid
CID 176789540
(3S)-3-[3-(1,1-difluoroethyl)-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 164950541
3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid
CID 175919680
(3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
CID 175781243
(3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-(2,6-dimethylphenyl)-2,1,3-benzoxadiazol-6-yl]propanoic acid
CID 176789895
(3R)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-fluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 176789728
(3S)-3-[5-(4-cyano-2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid
CID 161111886
ethyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate
CID 156728357
(3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanoic acid
CID 176789949
(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[6-(2,6-dimethylphenyl)-1,3-benzothiazol-4-yl]propanoic acid
CID 176789278

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (CID 175327079) is 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is CC(C)CC(C(=O)NCCC(=O)O)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O.
What is the InChIKey of 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is YMDGJEHHQGMYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O4/c1-12(2)9-15(18(29)23-7-5-17(27)28)25-11-13(6-8-24(3)4)14(10-16(25)26)19(20,21)22/h10-12,15H,5-9H2,1-4H3,(H,23,29)(H,27,28).
What are the key properties of 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 419.44 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 175327079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).