1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-cyclopropylpiperazine-2,3-dione

C15H14ClF3N2O2 — CID 90402584

IUPAC1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-cyclopropylpiperazine-2,3-dione
SMILESO=C1NCC(C2CC2)N(Cc2cccc(C(F)(F)F)c2Cl)C1=O
InChIInChI=1S/C15H14ClF3N2O2/c16-12-9(2-1-3-10(12)15(17,18)19)7-21-11(8-4-5-8)6-20-13(22)14(21)23/h1-3,8,11H,4-7H2,(H,20,22)
InChIKeyUQRSILDPBUVMEQ-UHFFFAOYSA-N
MW346.74 g/mol
LogP2.60
Rot. Bonds3

About 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-cyclopropylpiperazine-2,3-dione

1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-cyclopropylpiperazine-2,3-dione (PubChem CID 90402584) has the molecular formula C15H14ClF3N2O2 and a molecular weight of 346.74 g/mol. Its IUPAC name is 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-cyclopropylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-cyclopropylpiperazine-2,3-dione
PubChem CID90402584
Molecular FormulaC15H14ClF3N2O2
Molecular Weight346.74 g/mol
Exact Mass346.07
IUPAC Name1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-cyclopropylpiperazine-2,3-dione
SMILESO=C1NCC(C2CC2)N(Cc2cccc(C(F)(F)F)c2Cl)C1=O
InChIInChI=1S/C15H14ClF3N2O2/c16-12-9(2-1-3-10(12)15(17,18)19)7-21-11(8-4-5-8)6-20-13(22)14(21)23/h1-3,8,11H,4-7H2,(H,20,22)
InChIKeyUQRSILDPBUVMEQ-UHFFFAOYSA-N
XLogP2.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Gsk-1482160
CID 23649427
(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 52944502
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 49865008
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-6-oxopiperidine-2-carboxamide
CID 49865055
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4-difluoro-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 52940698
(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-5-oxomorpholine-3-carboxamide
CID 52941885
(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(1-methylpiperidin-4-yl)-2-oxoimidazolidine-4-carboxamide
CID 52942125
(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxoimidazolidine-4-carboxamide
CID 52944504
(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-(111C)methyl-5-oxopyrrolidine-2-carboxamide
CID 162539623
(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 71450788
(4S)-N-[[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 71450794

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-cyclopropylpiperazine-2,3-dione?
The IUPAC name of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-cyclopropylpiperazine-2,3-dione (CID 90402584) is 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-cyclopropylpiperazine-2,3-dione.
What is the SMILES notation for 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-cyclopropylpiperazine-2,3-dione?
The canonical SMILES for 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-cyclopropylpiperazine-2,3-dione is O=C1NCC(C2CC2)N(Cc2cccc(C(F)(F)F)c2Cl)C1=O.
What is the InChIKey of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-cyclopropylpiperazine-2,3-dione?
The InChIKey is UQRSILDPBUVMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2O2/c16-12-9(2-1-3-10(12)15(17,18)19)7-21-11(8-4-5-8)6-20-13(22)14(21)23/h1-3,8,11H,4-7H2,(H,20,22).
What are the key properties of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-cyclopropylpiperazine-2,3-dione?
1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-cyclopropylpiperazine-2,3-dione has a molecular weight of 346.74 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-cyclopropylpiperazine-2,3-dione is sourced from PubChem (CID 90402584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).