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

C15H23F2N5O — CID 139014232

IUPAC3,3-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-1-carboxamide
SMILESO=C(NCCc1nnc2n1CCCCC2)N1CCCC(F)(F)C1
InChIInChI=1S/C15H23F2N5O/c16-15(17)7-4-9-21(11-15)14(23)18-8-6-13-20-19-12-5-2-1-3-10-22(12)13/h1-11H2,(H,18,23)
InChIKeyXYKVWMOWWJQVMK-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.99
Rot. Bonds3

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

3,3-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-1-carboxamide (PubChem CID 139014232) has the molecular formula C15H23F2N5O and a molecular weight of 327.38 g/mol. Its IUPAC name is 3,3-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-1-carboxamide
PubChem CID139014232
Molecular FormulaC15H23F2N5O
Molecular Weight327.38 g/mol
Exact Mass327.19
IUPAC Name3,3-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-1-carboxamide
SMILESO=C(NCCc1nnc2n1CCCCC2)N1CCCC(F)(F)C1
InChIInChI=1S/C15H23F2N5O/c16-15(17)7-4-9-21(11-15)14(23)18-8-6-13-20-19-12-5-2-1-3-10-22(12)13/h1-11H2,(H,18,23)
InChIKeyXYKVWMOWWJQVMK-UHFFFAOYSA-N
XLogP1.99
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-1-carboxamide (CID 139014232) is 3,3-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-1-carboxamide is O=C(NCCc1nnc2n1CCCCC2)N1CCCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-1-carboxamide?
The InChIKey is XYKVWMOWWJQVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N5O/c16-15(17)7-4-9-21(11-15)14(23)18-8-6-13-20-19-12-5-2-1-3-10-22(12)13/h1-11H2,(H,18,23).
What are the key properties of 3,3-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-1-carboxamide?
3,3-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-1-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 139014232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).