1-(3-bromoprop-2-ynyl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide

C16H13BrClF3N2O2 — CID 172697622

IUPAC1-(3-bromoprop-2-ynyl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1Cl)C1CCC(=O)N1CC#CBr
InChIInChI=1S/C16H13BrClF3N2O2/c17-7-2-8-23-12(5-6-13(23)24)15(25)22-9-10-3-1-4-11(14(10)18)16(19,20)21/h1,3-4,12H,5-6,8-9H2,(H,22,25)
InChIKeyCNLFQDVUCVEFCJ-UHFFFAOYSA-N
MW437.64 g/mol
LogP3.32
Rot. Bonds4

About 1-(3-bromoprop-2-ynyl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide

1-(3-bromoprop-2-ynyl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 172697622) has the molecular formula C16H13BrClF3N2O2 and a molecular weight of 437.64 g/mol. Its IUPAC name is 1-(3-bromoprop-2-ynyl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3-bromoprop-2-ynyl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID172697622
Molecular FormulaC16H13BrClF3N2O2
Molecular Weight437.64 g/mol
Exact Mass435.98
IUPAC Name1-(3-bromoprop-2-ynyl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1Cl)C1CCC(=O)N1CC#CBr
InChIInChI=1S/C16H13BrClF3N2O2/c17-7-2-8-23-12(5-6-13(23)24)15(25)22-9-10-3-1-4-11(14(10)18)16(19,20)21/h1,3-4,12H,5-6,8-9H2,(H,22,25)
InChIKeyCNLFQDVUCVEFCJ-UHFFFAOYSA-N
XLogP3.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.64
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide
CID 162536141
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-fluoropropyl)-5-oxopyrrolidine-2-carboxamide
CID 146522846
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-6-oxopiperidine-2-carboxamide
CID 25019699
(4R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 68600659
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide
CID 67460789
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 59252117
(2R)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 71459843
(2S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67462741
(2S)-1-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 168891044
N-[(2,3-dichlorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 59303311
N-benzyl-5-oxo-1-prop-2-ynylpyrrolidine-2-carboxamide
CID 21291420
1-benzyl-N-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110387587

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoprop-2-ynyl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-(3-bromoprop-2-ynyl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide (CID 172697622) is 1-(3-bromoprop-2-ynyl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3-bromoprop-2-ynyl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3-bromoprop-2-ynyl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1Cl)C1CCC(=O)N1CC#CBr.
What is the InChIKey of 1-(3-bromoprop-2-ynyl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is CNLFQDVUCVEFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClF3N2O2/c17-7-2-8-23-12(5-6-13(23)24)15(25)22-9-10-3-1-4-11(14(10)18)16(19,20)21/h1,3-4,12H,5-6,8-9H2,(H,22,25).
What are the key properties of 1-(3-bromoprop-2-ynyl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide?
1-(3-bromoprop-2-ynyl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 437.64 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoprop-2-ynyl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 172697622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).