N-[3-(azepan-1-yl)propyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide

C25H27F3N4O2 — CID 69144994

IUPACN-[3-(azepan-1-yl)propyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
SMILESO=C(NCCCN1CCCCCC1)c1nc2ccccc2n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C25H27F3N4O2/c26-25(27,28)18-9-7-10-19(17-18)32-21-12-4-3-11-20(21)30-22(24(32)34)23(33)29-13-8-16-31-14-5-1-2-6-15-31/h3-4,7,9-12,17H,1-2,5-6,8,13-16H2,(H,29,33)
InChIKeyAZIYFUDYRQQVCB-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.40
Rot. Bonds6

About N-[3-(azepan-1-yl)propyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide

N-[3-(azepan-1-yl)propyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide (PubChem CID 69144994) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
PubChem CID69144994
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC NameN-[3-(azepan-1-yl)propyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
SMILESO=C(NCCCN1CCCCCC1)c1nc2ccccc2n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C25H27F3N4O2/c26-25(27,28)18-9-7-10-19(17-18)32-21-12-4-3-11-20(21)30-22(24(32)34)23(33)29-13-8-16-31-14-5-1-2-6-15-31/h3-4,7,9-12,17H,1-2,5-6,8,13-16H2,(H,29,33)
InChIKeyAZIYFUDYRQQVCB-UHFFFAOYSA-N
XLogP4.40
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
CID 11487933
N-[(4-bromophenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
CID 69146149
3-N,3-N,2-trimethyl-5-N-(3-morpholin-4-ylpropyl)-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 68881140
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-pyrazole-5-carboxamide
CID 47055405
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
N-(cyclohexylmethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 69440372
N-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 69441277
1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide
CID 70554669
4-methyl-N-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 59338656
2,5-dimethyl-1-pyridin-2-yl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-3-carboxamide
CID 55633991
N-[3-(azepan-1-yl)propyl]-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide
CID 46395254
N-(3-pyrrolidin-1-ylpropyl)quinoline-2-carboxamide
CID 51110395

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide (CID 69144994) is N-[3-(azepan-1-yl)propyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide is O=C(NCCCN1CCCCCC1)c1nc2ccccc2n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide?
The InChIKey is AZIYFUDYRQQVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c26-25(27,28)18-9-7-10-19(17-18)32-21-12-4-3-11-20(21)30-22(24(32)34)23(33)29-13-8-16-31-14-5-1-2-6-15-31/h3-4,7,9-12,17H,1-2,5-6,8,13-16H2,(H,29,33).
What are the key properties of N-[3-(azepan-1-yl)propyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide?
N-[3-(azepan-1-yl)propyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide has a molecular weight of 472.51 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 69144994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).