4-(2,2-difluoroethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide

C15H24F2N6O — CID 49121507

IUPAC4-(2,2-difluoroethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)N1CCN(CC(F)F)CC1
InChIInChI=1S/C15H24F2N6O/c16-12(17)11-21-6-8-22(9-7-21)15(24)18-10-14-20-19-13-4-2-1-3-5-23(13)14/h12H,1-11H2,(H,18,24)
InChIKeyZYCQJVNQAXETJV-UHFFFAOYSA-N
MW342.39 g/mol
LogP1.10
Rot. Bonds4

About 4-(2,2-difluoroethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide

4-(2,2-difluoroethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide (PubChem CID 49121507) has the molecular formula C15H24F2N6O and a molecular weight of 342.39 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide
PubChem CID49121507
Molecular FormulaC15H24F2N6O
Molecular Weight342.39 g/mol
Exact Mass342.20
IUPAC Name4-(2,2-difluoroethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)N1CCN(CC(F)F)CC1
InChIInChI=1S/C15H24F2N6O/c16-12(17)11-21-6-8-22(9-7-21)15(24)18-10-14-20-19-13-4-2-1-3-5-23(13)14/h12H,1-11H2,(H,18,24)
InChIKeyZYCQJVNQAXETJV-UHFFFAOYSA-N
XLogP1.10
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide (CID 49121507) is 4-(2,2-difluoroethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide is O=C(NCc1nnc2n1CCCCC2)N1CCN(CC(F)F)CC1.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide?
The InChIKey is ZYCQJVNQAXETJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N6O/c16-12(17)11-21-6-8-22(9-7-21)15(24)18-10-14-20-19-13-4-2-1-3-5-23(13)14/h12H,1-11H2,(H,18,24).
What are the key properties of 4-(2,2-difluoroethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide?
4-(2,2-difluoroethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide has a molecular weight of 342.39 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 49121507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).