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

C15H22F3N5O — CID 94030114

IUPAC(3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)N1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C15H22F3N5O/c16-15(17,18)11-5-4-7-22(10-11)14(24)19-9-13-21-20-12-6-2-1-3-8-23(12)13/h11H,1-10H2,(H,19,24)/t11-/m1/s1
InChIKeyNGSGJNXDEPLGNK-LLVKDONJSA-N
MW345.37 g/mol
LogP2.49
Rot. Bonds2

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

(3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide (PubChem CID 94030114) has the molecular formula C15H22F3N5O and a molecular weight of 345.37 g/mol. Its IUPAC name is (3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide
PubChem CID94030114
Molecular FormulaC15H22F3N5O
Molecular Weight345.37 g/mol
Exact Mass345.18
IUPAC Name(3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)N1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C15H22F3N5O/c16-15(17,18)11-5-4-7-22(10-11)14(24)19-9-13-21-20-12-6-2-1-3-8-23(12)13/h11H,1-10H2,(H,19,24)/t11-/m1/s1
InChIKeyNGSGJNXDEPLGNK-LLVKDONJSA-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

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

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Launch Full Analysis

Related Compounds

1-[(5-cyclobutyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 86795862
4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide
CID 70708628
4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
CID 70745767
1-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 71936024
1-Cyclohexyl-3-((6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)urea
CID 119104832
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide
CID 45830196
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
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
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 51084737
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide
CID 53506090
1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 55598056
N-(5,5-dimethylhexyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 72005001

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide?
The IUPAC name of (3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide (CID 94030114) is (3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide.
What is the SMILES notation for (3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide?
The canonical SMILES for (3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide is O=C(NCc1nnc2n1CCCCC2)N1CCC[C@@H](C(F)(F)F)C1.
What is the InChIKey of (3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide?
The InChIKey is NGSGJNXDEPLGNK-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22F3N5O/c16-15(17,18)11-5-4-7-22(10-11)14(24)19-9-13-21-20-12-6-2-1-3-8-23(12)13/h11H,1-10H2,(H,19,24)/t11-/m1/s1.
What are the key properties of (3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide?
(3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(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 (3R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide is sourced from PubChem (CID 94030114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).