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

C15H22F3N5O — CID 126774357

IUPACN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-(trifluoromethyl)piperidine-1-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H22F3N5O/c16-15(17,18)11-5-8-22(9-6-11)14(24)19-10-13-21-20-12-4-2-1-3-7-23(12)13/h11H,1-10H2,(H,19,24)
InChIKeyWZGOBIMZCBBVOH-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.49
Rot. Bonds2

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

N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-(trifluoromethyl)piperidine-1-carboxamide (PubChem CID 126774357) has the molecular formula C15H22F3N5O and a molecular weight of 345.37 g/mol. Its IUPAC name is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-(trifluoromethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-(trifluoromethyl)piperidine-1-carboxamide
PubChem CID126774357
Molecular FormulaC15H22F3N5O
Molecular Weight345.37 g/mol
Exact Mass345.18
IUPAC NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-(trifluoromethyl)piperidine-1-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H22F3N5O/c16-15(17,18)11-5-8-22(9-6-11)14(24)19-10-13-21-20-12-4-2-1-3-7-23(12)13/h11H,1-10H2,(H,19,24)
InChIKeyWZGOBIMZCBBVOH-UHFFFAOYSA-N
XLogP2.49
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-(trifluoromethyl)piperidine-1-carboxamide?
The IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-(trifluoromethyl)piperidine-1-carboxamide (CID 126774357) is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-(trifluoromethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-(trifluoromethyl)piperidine-1-carboxamide?
The canonical SMILES for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-(trifluoromethyl)piperidine-1-carboxamide is O=C(NCc1nnc2n1CCCCC2)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-(trifluoromethyl)piperidine-1-carboxamide?
The InChIKey is WZGOBIMZCBBVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O/c16-15(17,18)11-5-8-22(9-6-11)14(24)19-10-13-21-20-12-4-2-1-3-7-23(12)13/h11H,1-10H2,(H,19,24).
What are the key properties of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-(trifluoromethyl)piperidine-1-carboxamide?
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-(trifluoromethyl)piperidine-1-carboxamide has a molecular weight of 345.37 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-(trifluoromethyl)piperidine-1-carboxamide is sourced from PubChem (CID 126774357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).