7,9-difluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one;5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide

C18H18F5N5O2 — CID 145225166

IUPAC7,9-difluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one;5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
SMILESNC(=O)c1nc2n(n1)C(C(F)(F)F)CCC2.O=C1CCCc2cc(F)cc(F)c2N1
InChIInChI=1S/C10H9F2NO.C8H9F3N4O/c11-7-4-6-2-1-3-9(14)13-10(6)8(12)5-7;9-8(10,11)4-2-1-3-5-13-7(6(12)16)14-15(4)5/h4-5H,1-3H2,(H,13,14);4H,1-3H2,(H2,12,16)
InChIKeyYSUXDLJJGXPDFB-UHFFFAOYSA-N
MW431.37 g/mol
LogP3.06
Rot. Bonds1

About 7,9-difluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one;5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide

7,9-difluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one;5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide (PubChem CID 145225166) has the molecular formula C18H18F5N5O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is 7,9-difluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one;5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide.

Molecular Properties

Compound Name7,9-difluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one;5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
PubChem CID145225166
Molecular FormulaC18H18F5N5O2
Molecular Weight431.37 g/mol
Exact Mass431.14
IUPAC Name7,9-difluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one;5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
SMILESNC(=O)c1nc2n(n1)C(C(F)(F)F)CCC2.O=C1CCCc2cc(F)cc(F)c2N1
InChIInChI=1S/C10H9F2NO.C8H9F3N4O/c11-7-4-6-2-1-3-9(14)13-10(6)8(12)5-7;9-8(10,11)4-2-1-3-5-13-7(6(12)16)14-15(4)5/h4-5H,1-3H2,(H,13,14);4H,1-3H2,(H2,12,16)
InChIKeyYSUXDLJJGXPDFB-UHFFFAOYSA-N
XLogP3.06
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7,9-difluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one;5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,9-difluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one;5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
The IUPAC name of 7,9-difluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one;5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide (CID 145225166) is 7,9-difluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one;5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide.
What is the SMILES notation for 7,9-difluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one;5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
The canonical SMILES for 7,9-difluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one;5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide is NC(=O)c1nc2n(n1)C(C(F)(F)F)CCC2.O=C1CCCc2cc(F)cc(F)c2N1.
What is the InChIKey of 7,9-difluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one;5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
The InChIKey is YSUXDLJJGXPDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO.C8H9F3N4O/c11-7-4-6-2-1-3-9(14)13-10(6)8(12)5-7;9-8(10,11)4-2-1-3-5-13-7(6(12)16)14-15(4)5/h4-5H,1-3H2,(H,13,14);4H,1-3H2,(H2,12,16).
What are the key properties of 7,9-difluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one;5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
7,9-difluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one;5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide has a molecular weight of 431.37 g/mol, XLogP of 3.06, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-difluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one;5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide is sourced from PubChem (CID 145225166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).