3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-4-propan-2-yloxybenzoic acid

C17H19F3N2O5 — CID 119196327

IUPAC3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C17H19F3N2O5/c1-9(2)27-13-4-3-10(16(25)26)5-12(13)21-15(24)11-6-14(23)22(7-11)8-17(18,19)20/h3-5,9,11H,6-8H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyFLDYYJSKRIOVGU-UHFFFAOYSA-N
MW388.34 g/mol
LogP2.52
Rot. Bonds6

About 3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-4-propan-2-yloxybenzoic acid

3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-4-propan-2-yloxybenzoic acid (PubChem CID 119196327) has the molecular formula C17H19F3N2O5 and a molecular weight of 388.34 g/mol. Its IUPAC name is 3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-4-propan-2-yloxybenzoic acid
PubChem CID119196327
Molecular FormulaC17H19F3N2O5
Molecular Weight388.34 g/mol
Exact Mass388.12
IUPAC Name3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C17H19F3N2O5/c1-9(2)27-13-4-3-10(16(25)26)5-12(13)21-15(24)11-6-14(23)22(7-11)8-17(18,19)20/h3-5,9,11H,6-8H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyFLDYYJSKRIOVGU-UHFFFAOYSA-N
XLogP2.52
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbohydrazide
CID 55616710
methyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 55605186
(3R)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51937772
N-(5-chloro-2-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 42956776
3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid
CID 119196264
N-(3-amino-4-methoxyphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119420226
(3R)-5-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95130119
N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55604591
N-[2-(ethylaminomethyl)phenyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 119440503
(3R)-N-(2-ethoxy-3-pyridinyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 34955432
1-ethyl-5-oxo-N-[6-propan-2-yloxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrrolidine-3-carboxamide
CID 70776276
3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid
CID 108753947

Frequently Asked Questions

What is the IUPAC name of 3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-4-propan-2-yloxybenzoic acid (CID 119196327) is 3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-4-propan-2-yloxybenzoic acid is CC(C)Oc1ccc(C(=O)O)cc1NC(=O)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of 3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-4-propan-2-yloxybenzoic acid?
The InChIKey is FLDYYJSKRIOVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O5/c1-9(2)27-13-4-3-10(16(25)26)5-12(13)21-15(24)11-6-14(23)22(7-11)8-17(18,19)20/h3-5,9,11H,6-8H2,1-2H3,(H,21,24)(H,25,26).
What are the key properties of 3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-4-propan-2-yloxybenzoic acid?
3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-4-propan-2-yloxybenzoic acid has a molecular weight of 388.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 119196327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).