3-[2-[(3,4-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one

C23H22F3N3O2 — CID 57329781

IUPAC3-[2-[(3,4-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESCc1ccc(CC2CCCN2C(=O)c2nc3ccc(C(F)(F)F)cc3[nH]c2=O)cc1C
InChIInChI=1S/C23H22F3N3O2/c1-13-5-6-15(10-14(13)2)11-17-4-3-9-29(17)22(31)20-21(30)28-19-12-16(23(24,25)26)7-8-18(19)27-20/h5-8,10,12,17H,3-4,9,11H2,1-2H3,(H,28,30)
InChIKeyHFNHCZYMDMPRKT-UHFFFAOYSA-N
MW429.44 g/mol
LogP4.41
Rot. Bonds3

About 3-[2-[(3,4-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one

3-[2-[(3,4-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one (PubChem CID 57329781) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 3-[2-[(3,4-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[2-[(3,4-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one
PubChem CID57329781
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name3-[2-[(3,4-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESCc1ccc(CC2CCCN2C(=O)c2nc3ccc(C(F)(F)F)cc3[nH]c2=O)cc1C
InChIInChI=1S/C23H22F3N3O2/c1-13-5-6-15(10-14(13)2)11-17-4-3-9-29(17)22(31)20-21(30)28-19-12-16(23(24,25)26)7-8-18(19)27-20/h5-8,10,12,17H,3-4,9,11H2,1-2H3,(H,28,30)
InChIKeyHFNHCZYMDMPRKT-UHFFFAOYSA-N
XLogP4.41
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,4-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one?
The IUPAC name of 3-[2-[(3,4-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one (CID 57329781) is 3-[2-[(3,4-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[2-[(3,4-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one?
The canonical SMILES for 3-[2-[(3,4-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one is Cc1ccc(CC2CCCN2C(=O)c2nc3ccc(C(F)(F)F)cc3[nH]c2=O)cc1C.
What is the InChIKey of 3-[2-[(3,4-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one?
The InChIKey is HFNHCZYMDMPRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-13-5-6-15(10-14(13)2)11-17-4-3-9-29(17)22(31)20-21(30)28-19-12-16(23(24,25)26)7-8-18(19)27-20/h5-8,10,12,17H,3-4,9,11H2,1-2H3,(H,28,30).
What are the key properties of 3-[2-[(3,4-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one?
3-[2-[(3,4-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one has a molecular weight of 429.44 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,4-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]-7-(trifluoromethyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 57329781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).