6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;4-(3-oxo-2-azabicyclo[4.4.1]undeca-1(11),4,7,9-tetraen-4-yl)piperidine-1-carboxamide

C31H33F5N6O2 — CID 143218180

IUPAC6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;4-(3-oxo-2-azabicyclo[4.4.1]undeca-1(11),4,7,9-tetraen-4-yl)piperidine-1-carboxamide
SMILESFc1cccc(C2CCCc3nnc(CC(F)(F)F)n3C2)c1F.NC(=O)N1CCC(C2=CC3C=CC=CC(=C3)NC2=O)CC1
InChIInChI=1S/C16H19N3O2.C15H14F5N3/c17-16(21)19-7-5-12(6-8-19)14-10-11-3-1-2-4-13(9-11)18-15(14)20;16-11-5-2-4-10(14(11)17)9-3-1-6-12-21-22-13(23(12)8-9)7-15(18,19)20/h1-4,9-12H,5-8H2,(H2,17,21)(H,18,20);2,4-5,9H,1,3,6-8H2
InChIKeyNPNVBIUZXUTZLZ-UHFFFAOYSA-N
MW616.64 g/mol
LogP5.24
Rot. Bonds3

About 6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;4-(3-oxo-2-azabicyclo[4.4.1]undeca-1(11),4,7,9-tetraen-4-yl)piperidine-1-carboxamide

6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;4-(3-oxo-2-azabicyclo[4.4.1]undeca-1(11),4,7,9-tetraen-4-yl)piperidine-1-carboxamide (PubChem CID 143218180) has the molecular formula C31H33F5N6O2 and a molecular weight of 616.64 g/mol. Its IUPAC name is 6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;4-(3-oxo-2-azabicyclo[4.4.1]undeca-1(11),4,7,9-tetraen-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;4-(3-oxo-2-azabicyclo[4.4.1]undeca-1(11),4,7,9-tetraen-4-yl)piperidine-1-carboxamide
PubChem CID143218180
Molecular FormulaC31H33F5N6O2
Molecular Weight616.64 g/mol
Exact Mass616.26
IUPAC Name6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;4-(3-oxo-2-azabicyclo[4.4.1]undeca-1(11),4,7,9-tetraen-4-yl)piperidine-1-carboxamide
SMILESFc1cccc(C2CCCc3nnc(CC(F)(F)F)n3C2)c1F.NC(=O)N1CCC(C2=CC3C=CC=CC(=C3)NC2=O)CC1
InChIInChI=1S/C16H19N3O2.C15H14F5N3/c17-16(21)19-7-5-12(6-8-19)14-10-11-3-1-2-4-13(9-11)18-15(14)20;16-11-5-2-4-10(14(11)17)9-3-1-6-12-21-22-13(23(12)8-9)7-15(18,19)20/h1-4,9-12H,5-8H2,(H2,17,21)(H,18,20);2,4-5,9H,1,3,6-8H2
InChIKeyNPNVBIUZXUTZLZ-UHFFFAOYSA-N
XLogP5.24
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.64
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;4-(3-oxo-2-azabicyclo[4.4.1]undeca-1(11),4,7,9-tetraen-4-yl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;4-(3-oxo-2-azabicyclo[4.4.1]undeca-1(11),4,7,9-tetraen-4-yl)piperidine-1-carboxamide?
The IUPAC name of 6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;4-(3-oxo-2-azabicyclo[4.4.1]undeca-1(11),4,7,9-tetraen-4-yl)piperidine-1-carboxamide (CID 143218180) is 6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;4-(3-oxo-2-azabicyclo[4.4.1]undeca-1(11),4,7,9-tetraen-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for 6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;4-(3-oxo-2-azabicyclo[4.4.1]undeca-1(11),4,7,9-tetraen-4-yl)piperidine-1-carboxamide?
The canonical SMILES for 6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;4-(3-oxo-2-azabicyclo[4.4.1]undeca-1(11),4,7,9-tetraen-4-yl)piperidine-1-carboxamide is Fc1cccc(C2CCCc3nnc(CC(F)(F)F)n3C2)c1F.NC(=O)N1CCC(C2=CC3C=CC=CC(=C3)NC2=O)CC1.
What is the InChIKey of 6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;4-(3-oxo-2-azabicyclo[4.4.1]undeca-1(11),4,7,9-tetraen-4-yl)piperidine-1-carboxamide?
The InChIKey is NPNVBIUZXUTZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2.C15H14F5N3/c17-16(21)19-7-5-12(6-8-19)14-10-11-3-1-2-4-13(9-11)18-15(14)20;16-11-5-2-4-10(14(11)17)9-3-1-6-12-21-22-13(23(12)8-9)7-15(18,19)20/h1-4,9-12H,5-8H2,(H2,17,21)(H,18,20);2,4-5,9H,1,3,6-8H2.
What are the key properties of 6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;4-(3-oxo-2-azabicyclo[4.4.1]undeca-1(11),4,7,9-tetraen-4-yl)piperidine-1-carboxamide?
6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;4-(3-oxo-2-azabicyclo[4.4.1]undeca-1(11),4,7,9-tetraen-4-yl)piperidine-1-carboxamide has a molecular weight of 616.64 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;4-(3-oxo-2-azabicyclo[4.4.1]undeca-1(11),4,7,9-tetraen-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 143218180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).