2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid

C21H21F3N2O4 — CID 45139198

IUPAC2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c[nH]c1=O)C(=O)C1CC1
InChIInChI=1S/C21H21F3N2O4/c1-2-26(20(30)13-3-4-13)11-14-9-15(21(22,23)24)5-6-16(14)17-7-12(8-18(27)28)10-25-19(17)29/h5-7,9-10,13H,2-4,8,11H2,1H3,(H,25,29)(H,27,28)
InChIKeyURYKBIDRAIUZKO-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.45
Rot. Bonds7

About 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid

2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid (PubChem CID 45139198) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid
PubChem CID45139198
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c[nH]c1=O)C(=O)C1CC1
InChIInChI=1S/C21H21F3N2O4/c1-2-26(20(30)13-3-4-13)11-14-9-15(21(22,23)24)5-6-16(14)17-7-12(8-18(27)28)10-25-19(17)29/h5-7,9-10,13H,2-4,8,11H2,1H3,(H,25,29)(H,27,28)
InChIKeyURYKBIDRAIUZKO-UHFFFAOYSA-N
XLogP3.45
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid with MolForge

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Related Compounds

2-{[3-({[2-(Trifluoromethyl)phenyl]methyl}carbamoyl)phenyl]methyl}butanoic acid
CID 127041523
(2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid
CID 127041524
2-[[4-[[4-Fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127042146
2-[[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127040584
2-Methyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid
CID 127041822
2-[[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoic acid
CID 127042481
2-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]cyclopropane-1-carboxylic acid
CID 127042484
2-Benzamido-2-[4-(diethylcarbamoyl)-2-(4,4,4-trifluorobutyl)phenyl]acetic acid
CID 155933879
2-[3-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 44159060
2-[3-[2-[[Acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-cyclopropylphenyl]acetic acid
CID 44160022
2-[3-[2-(Acetamidomethyl)-4-(trifluoromethyl)phenyl]-4-cyclopropylphenyl]acetic acid
CID 44208461
(5-{2-[(N-Acetyl-N-benzyl-amino)-methyl]-4-trifluoromethyl-phenyl}-6-hydroxy-pyridin-3-yl)-acetic acid
CID 45138919

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid?
The IUPAC name of 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid (CID 45139198) is 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c[nH]c1=O)C(=O)C1CC1.
What is the InChIKey of 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid?
The InChIKey is URYKBIDRAIUZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-2-26(20(30)13-3-4-13)11-14-9-15(21(22,23)24)5-6-16(14)17-7-12(8-18(27)28)10-25-19(17)29/h5-7,9-10,13H,2-4,8,11H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid?
2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid has a molecular weight of 422.40 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridin-3-yl]acetic acid is sourced from PubChem (CID 45139198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).