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

C16H26F2N6O — CID 49122587

IUPAC4-(2,2-difluoroethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperazine-1-carboxamide
SMILESO=C(NCCc1nnc2n1CCCCC2)N1CCN(CC(F)F)CC1
InChIInChI=1S/C16H26F2N6O/c17-13(18)12-22-8-10-23(11-9-22)16(25)19-6-5-15-21-20-14-4-2-1-3-7-24(14)15/h13H,1-12H2,(H,19,25)
InChIKeyXTBGRHAIGTUZBU-UHFFFAOYSA-N
MW356.42 g/mol
LogP1.14
Rot. Bonds5

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

4-(2,2-difluoroethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperazine-1-carboxamide (PubChem CID 49122587) has the molecular formula C16H26F2N6O and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperazine-1-carboxamide
PubChem CID49122587
Molecular FormulaC16H26F2N6O
Molecular Weight356.42 g/mol
Exact Mass356.21
IUPAC Name4-(2,2-difluoroethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperazine-1-carboxamide
SMILESO=C(NCCc1nnc2n1CCCCC2)N1CCN(CC(F)F)CC1
InChIInChI=1S/C16H26F2N6O/c17-13(18)12-22-8-10-23(11-9-22)16(25)19-6-5-15-21-20-14-4-2-1-3-7-24(14)15/h13H,1-12H2,(H,19,25)
InChIKeyXTBGRHAIGTUZBU-UHFFFAOYSA-N
XLogP1.14
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.14
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-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperazine-1-carboxamide (CID 49122587) is 4-(2,2-difluoroethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperazine-1-carboxamide is O=C(NCCc1nnc2n1CCCCC2)N1CCN(CC(F)F)CC1.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperazine-1-carboxamide?
The InChIKey is XTBGRHAIGTUZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N6O/c17-13(18)12-22-8-10-23(11-9-22)16(25)19-6-5-15-21-20-14-4-2-1-3-7-24(14)15/h13H,1-12H2,(H,19,25).
What are the key properties of 4-(2,2-difluoroethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperazine-1-carboxamide?
4-(2,2-difluoroethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperazine-1-carboxamide has a molecular weight of 356.42 g/mol, XLogP of 1.14, 5 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-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 49122587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).