3-ethynyl-5-(2-oxopyrrolidin-1-yl)-2-propyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzamide

C24H24F3N3O2 — CID 87835666

IUPAC3-ethynyl-5-(2-oxopyrrolidin-1-yl)-2-propyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzamide
SMILESC#Cc1c(CCC)c(C(N)=O)cc(N2CCCC2=O)c1NC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H24F3N3O2/c1-3-9-17-16(4-2)21(29-22(24(25,26)27)15-10-6-5-7-11-15)19(14-18(17)23(28)32)30-13-8-12-20(30)31/h2,5-7,10-11,14,22,29H,3,8-9,12-13H2,1H3,(H2,28,32)
InChIKeyNUVNUDIPDZGGNJ-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.56
Rot. Bonds7

About 3-ethynyl-5-(2-oxopyrrolidin-1-yl)-2-propyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzamide

3-ethynyl-5-(2-oxopyrrolidin-1-yl)-2-propyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzamide (PubChem CID 87835666) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 3-ethynyl-5-(2-oxopyrrolidin-1-yl)-2-propyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzamide.

Molecular Properties

Compound Name3-ethynyl-5-(2-oxopyrrolidin-1-yl)-2-propyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzamide
PubChem CID87835666
Molecular FormulaC24H24F3N3O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Name3-ethynyl-5-(2-oxopyrrolidin-1-yl)-2-propyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzamide
SMILESC#Cc1c(CCC)c(C(N)=O)cc(N2CCCC2=O)c1NC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H24F3N3O2/c1-3-9-17-16(4-2)21(29-22(24(25,26)27)15-10-6-5-7-11-15)19(14-18(17)23(28)32)30-13-8-12-20(30)31/h2,5-7,10-11,14,22,29H,3,8-9,12-13H2,1H3,(H2,28,32)
InChIKeyNUVNUDIPDZGGNJ-UHFFFAOYSA-N
XLogP4.56
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)-4-(propan-2-ylamino)-2-propylbenzamide
CID 87834491
3-(2-oxopyrrolidin-1-yl)-2-propylbenzoic acid
CID 90425486
3-(2-oxopiperidin-1-yl)-2-phenylbenzamide;hydrochloride
CID 174723380
3-[(2,2,2-trifluoro-1-phenylethyl)amino]benzamide
CID 107811192
(2R)-2-amino-N-[2-(2-oxopyrrolidin-1-yl)phenyl]pentanamide
CID 103794249
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131293
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133350
N-(2,2-dimethyl-1-phenylpropyl)-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 78864739
N-(2-amino-2-oxoethyl)-2-(2-oxopyrrolidin-1-yl)benzamide
CID 9297068
4-chloro-3-(2-oxopyrrolidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide
CID 9032786
N-benzhydryl-4-chloro-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9046061
2-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-N-(1-phenylbutyl)propanamide
CID 42935065

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-(2-oxopyrrolidin-1-yl)-2-propyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzamide?
The IUPAC name of 3-ethynyl-5-(2-oxopyrrolidin-1-yl)-2-propyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzamide (CID 87835666) is 3-ethynyl-5-(2-oxopyrrolidin-1-yl)-2-propyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzamide.
What is the SMILES notation for 3-ethynyl-5-(2-oxopyrrolidin-1-yl)-2-propyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzamide?
The canonical SMILES for 3-ethynyl-5-(2-oxopyrrolidin-1-yl)-2-propyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzamide is C#Cc1c(CCC)c(C(N)=O)cc(N2CCCC2=O)c1NC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-ethynyl-5-(2-oxopyrrolidin-1-yl)-2-propyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzamide?
The InChIKey is NUVNUDIPDZGGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c1-3-9-17-16(4-2)21(29-22(24(25,26)27)15-10-6-5-7-11-15)19(14-18(17)23(28)32)30-13-8-12-20(30)31/h2,5-7,10-11,14,22,29H,3,8-9,12-13H2,1H3,(H2,28,32).
What are the key properties of 3-ethynyl-5-(2-oxopyrrolidin-1-yl)-2-propyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzamide?
3-ethynyl-5-(2-oxopyrrolidin-1-yl)-2-propyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzamide has a molecular weight of 443.47 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-(2-oxopyrrolidin-1-yl)-2-propyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzamide is sourced from PubChem (CID 87835666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).