N-(3-imidazol-1-ylpropyl)-2-phenyl-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide

C28H22F3N5O2 — CID 118463834

IUPACN-(3-imidazol-1-ylpropyl)-2-phenyl-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc2nc(-c3ccccc3)c(-c3cccc(OC(F)(F)F)c3)nc2c1
InChIInChI=1S/C28H22F3N5O2/c29-28(30,31)38-22-9-4-8-20(16-22)26-25(19-6-2-1-3-7-19)34-23-11-10-21(17-24(23)35-26)27(37)33-12-5-14-36-15-13-32-18-36/h1-4,6-11,13,15-18H,5,12,14H2,(H,33,37)
InChIKeyPQLYGHLFTQLBBY-UHFFFAOYSA-N
MW517.51 g/mol
LogP5.88
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-2-phenyl-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide

N-(3-imidazol-1-ylpropyl)-2-phenyl-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide (PubChem CID 118463834) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-phenyl-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-phenyl-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide
PubChem CID118463834
Molecular FormulaC28H22F3N5O2
Molecular Weight517.51 g/mol
Exact Mass517.17
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-phenyl-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc2nc(-c3ccccc3)c(-c3cccc(OC(F)(F)F)c3)nc2c1
InChIInChI=1S/C28H22F3N5O2/c29-28(30,31)38-22-9-4-8-20(16-22)26-25(19-6-2-1-3-7-19)34-23-11-10-21(17-24(23)35-26)27(37)33-12-5-14-36-15-13-32-18-36/h1-4,6-11,13,15-18H,5,12,14H2,(H,33,37)
InChIKeyPQLYGHLFTQLBBY-UHFFFAOYSA-N
XLogP5.88
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-8-(4-methoxyphenyl)-1,6-naphthyridine-2-carboxamide
CID 4055067
2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 58
CID 16108997
1-Methyl-2-[3-(trifluoromethyl)phenylamino]-5-[2-(methylcarbamoyl)-4-pyridinyloxy]-1H-benzoimidazole
CID 22040941
N-methyl-4-[(2-{methyl[4-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22041171
2-(Methylamino)pyrimidine 52
CID 23646931
2-(Methylamino)pyrimidine 53
CID 23646932
TLX agonist 10
CID 162679531
N-[5-(ethylaminomethyl)-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314165
N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide
CID 77108320
N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76325055
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76328611

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-phenyl-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-phenyl-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide (CID 118463834) is N-(3-imidazol-1-ylpropyl)-2-phenyl-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-phenyl-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-phenyl-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide is O=C(NCCCn1ccnc1)c1ccc2nc(-c3ccccc3)c(-c3cccc(OC(F)(F)F)c3)nc2c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-phenyl-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide?
The InChIKey is PQLYGHLFTQLBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O2/c29-28(30,31)38-22-9-4-8-20(16-22)26-25(19-6-2-1-3-7-19)34-23-11-10-21(17-24(23)35-26)27(37)33-12-5-14-36-15-13-32-18-36/h1-4,6-11,13,15-18H,5,12,14H2,(H,33,37).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-phenyl-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide?
N-(3-imidazol-1-ylpropyl)-2-phenyl-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide has a molecular weight of 517.51 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-phenyl-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).