tert-butyl 4-[7-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]quinoxalin-2-yl]piperidine-1-carboxylate

C33H32F3N5O4 — CID 90154323

IUPACtert-butyl 4-[7-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]quinoxalin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc3ccc(C(=O)c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)cc3n2)CC1
InChIInChI=1S/C33H32F3N5O4/c1-32(2,3)45-31(44)41-15-13-20(14-16-41)28-19-37-26-12-9-22(17-27(26)40-28)29(42)21-7-10-24(11-8-21)38-30(43)39-25-6-4-5-23(18-25)33(34,35)36/h4-12,17-20H,13-16H2,1-3H3,(H2,38,39,43)
InChIKeyVEEZUOWUTAVUMY-UHFFFAOYSA-N
MW619.64 g/mol
LogP7.64
Rot. Bonds5

About tert-butyl 4-[7-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]quinoxalin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[7-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]quinoxalin-2-yl]piperidine-1-carboxylate (PubChem CID 90154323) has the molecular formula C33H32F3N5O4 and a molecular weight of 619.64 g/mol. Its IUPAC name is tert-butyl 4-[7-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]quinoxalin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]quinoxalin-2-yl]piperidine-1-carboxylate
PubChem CID90154323
Molecular FormulaC33H32F3N5O4
Molecular Weight619.64 g/mol
Exact Mass619.24
IUPAC Nametert-butyl 4-[7-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]quinoxalin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc3ccc(C(=O)c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)cc3n2)CC1
InChIInChI=1S/C33H32F3N5O4/c1-32(2,3)45-31(44)41-15-13-20(14-16-41)28-19-37-26-12-9-22(17-27(26)40-28)29(42)21-7-10-24(11-8-21)38-30(43)39-25-6-4-5-23(18-25)33(34,35)36/h4-12,17-20H,13-16H2,1-3H3,(H2,38,39,43)
InChIKeyVEEZUOWUTAVUMY-UHFFFAOYSA-N
XLogP7.64
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.64
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 89443327
1-[4-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90134872
1-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71532895
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyrazolidin-4-ylquinoxaline-6-carbonyl)phenyl]urea
CID 155903337
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate
CID 69452252
3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid
CID 175660609
tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 45380892
tert-butyl 4-(3-acetamidophenyl)piperidine-1-carboxylate
CID 22049422
1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71533640
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]quinoxalin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]quinoxalin-2-yl]piperidine-1-carboxylate (CID 90154323) is tert-butyl 4-[7-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]quinoxalin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]quinoxalin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]quinoxalin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnc3ccc(C(=O)c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)cc3n2)CC1.
What is the InChIKey of tert-butyl 4-[7-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]quinoxalin-2-yl]piperidine-1-carboxylate?
The InChIKey is VEEZUOWUTAVUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O4/c1-32(2,3)45-31(44)41-15-13-20(14-16-41)28-19-37-26-12-9-22(17-27(26)40-28)29(42)21-7-10-24(11-8-21)38-30(43)39-25-6-4-5-23(18-25)33(34,35)36/h4-12,17-20H,13-16H2,1-3H3,(H2,38,39,43).
What are the key properties of tert-butyl 4-[7-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]quinoxalin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[7-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]quinoxalin-2-yl]piperidine-1-carboxylate has a molecular weight of 619.64 g/mol, XLogP of 7.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]quinoxalin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90154323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).