2-hydroxy-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-(prop-2-enoylamino)benzamide

C16H16F3N3O4 — CID 166408662

IUPAC2-hydroxy-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)NC2CCN(CC(F)(F)F)C2=O)c1
InChIInChI=1S/C16H16F3N3O4/c1-2-13(24)20-9-3-4-12(23)10(7-9)14(25)21-11-5-6-22(15(11)26)8-16(17,18)19/h2-4,7,11,23H,1,5-6,8H2,(H,20,24)(H,21,25)
InChIKeyJTHWJXZGAUQHGS-UHFFFAOYSA-N
MW371.32 g/mol
LogP1.41
Rot. Bonds5

About 2-hydroxy-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-(prop-2-enoylamino)benzamide

2-hydroxy-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-(prop-2-enoylamino)benzamide (PubChem CID 166408662) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is 2-hydroxy-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-(prop-2-enoylamino)benzamide
PubChem CID166408662
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Name2-hydroxy-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)NC2CCN(CC(F)(F)F)C2=O)c1
InChIInChI=1S/C16H16F3N3O4/c1-2-13(24)20-9-3-4-12(23)10(7-9)14(25)21-11-5-6-22(15(11)26)8-16(17,18)19/h2-4,7,11,23H,1,5-6,8H2,(H,20,24)(H,21,25)
InChIKeyJTHWJXZGAUQHGS-UHFFFAOYSA-N
XLogP1.41
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide
CID 126771353
6-methyl-4-oxo-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyridine-3-carboxamide
CID 127391213
2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 119185101
3-methyl-2-nitro-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide
CID 71876538
3-cyclopropyl-N-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide
CID 124882157
2-hydroxy-N-[1-[(3-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide
CID 167554743
N-[4-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]phenyl]propanamide
CID 96549749
N-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 166412625
N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412633
N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412459
2-methyl-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-6-thiophen-3-ylpyridine-3-carboxamide
CID 99122200
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide
CID 126797860

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-(prop-2-enoylamino)benzamide?
The IUPAC name of 2-hydroxy-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-(prop-2-enoylamino)benzamide (CID 166408662) is 2-hydroxy-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-(prop-2-enoylamino)benzamide.
What is the SMILES notation for 2-hydroxy-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-(prop-2-enoylamino)benzamide?
The canonical SMILES for 2-hydroxy-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(O)c(C(=O)NC2CCN(CC(F)(F)F)C2=O)c1.
What is the InChIKey of 2-hydroxy-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-(prop-2-enoylamino)benzamide?
The InChIKey is JTHWJXZGAUQHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c1-2-13(24)20-9-3-4-12(23)10(7-9)14(25)21-11-5-6-22(15(11)26)8-16(17,18)19/h2-4,7,11,23H,1,5-6,8H2,(H,20,24)(H,21,25).
What are the key properties of 2-hydroxy-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-(prop-2-enoylamino)benzamide?
2-hydroxy-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-(prop-2-enoylamino)benzamide has a molecular weight of 371.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166408662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).