(2S)-4,4,4-trifluoro-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid

C17H13F6NO3 — CID 143878223

IUPAC(2S)-4,4,4-trifluoro-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid
SMILESO=C(O)[C@@H](CC(F)(F)F)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIInChI=1S/C17H13F6NO3/c18-16(19,20)7-13(15(26)27)11-3-1-10(2-4-11)8-24-9-12(17(21,22)23)5-6-14(24)25/h1-6,9,13H,7-8H2,(H,26,27)/t13-/m0/s1
InChIKeyKNZKHKRDUCREGB-ZDUSSCGKSA-N
MW393.28 g/mol
LogP4.04
Rot. Bonds5

About (2S)-4,4,4-trifluoro-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid

(2S)-4,4,4-trifluoro-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid (PubChem CID 143878223) has the molecular formula C17H13F6NO3 and a molecular weight of 393.28 g/mol. Its IUPAC name is (2S)-4,4,4-trifluoro-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name(2S)-4,4,4-trifluoro-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid
PubChem CID143878223
Molecular FormulaC17H13F6NO3
Molecular Weight393.28 g/mol
Exact Mass393.08
IUPAC Name(2S)-4,4,4-trifluoro-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid
SMILESO=C(O)[C@@H](CC(F)(F)F)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIInChI=1S/C17H13F6NO3/c18-16(19,20)7-13(15(26)27)11-3-1-10(2-4-11)8-24-9-12(17(21,22)23)5-6-14(24)25/h1-6,9,13H,7-8H2,(H,26,27)/t13-/m0/s1
InChIKeyKNZKHKRDUCREGB-ZDUSSCGKSA-N
XLogP4.04
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-4,4,4-trifluoro-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid with MolForge

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Related Compounds

(2R)-4,4,4-trifluoro-2-[4-(trifluoromethyl)phenyl]butanoic acid
CID 125455508
methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
CID 1486027
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetic acid
CID 702585
4,4,4-trifluoro-2-phenylbutanoic acid
CID 59415192
[[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate
CID 3314191
(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid
CID 125456327
N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide
CID 4694553
1-[[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one
CID 57400081
1-[(3-bromo-4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 60673927
1-[(4-fluorophenyl)methyl]-6-oxo-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 26843824
1-(2-bromoethyl)-5-(trifluoromethyl)pyridin-2-one
CID 63279616
2-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 68887185

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4,4-trifluoro-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid?
The IUPAC name of (2S)-4,4,4-trifluoro-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid (CID 143878223) is (2S)-4,4,4-trifluoro-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid.
What is the SMILES notation for (2S)-4,4,4-trifluoro-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid?
The canonical SMILES for (2S)-4,4,4-trifluoro-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid is O=C(O)[C@@H](CC(F)(F)F)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1.
What is the InChIKey of (2S)-4,4,4-trifluoro-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid?
The InChIKey is KNZKHKRDUCREGB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H13F6NO3/c18-16(19,20)7-13(15(26)27)11-3-1-10(2-4-11)8-24-9-12(17(21,22)23)5-6-14(24)25/h1-6,9,13H,7-8H2,(H,26,27)/t13-/m0/s1.
What are the key properties of (2S)-4,4,4-trifluoro-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid?
(2S)-4,4,4-trifluoro-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid has a molecular weight of 393.28 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4,4-trifluoro-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid is sourced from PubChem (CID 143878223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).