(1R,9aR)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide;formic acid

C15H22F3N5O3 — CID 154906788

IUPAC(1R,9aR)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide;formic acid
SMILESO=C(NCc1nc(C(F)(F)F)n[nH]1)[C@@H]1CCCN2CCCC[C@H]12.O=CO
InChIInChI=1S/C14H20F3N5O.CH2O2/c15-14(16,17)13-19-11(20-21-13)8-18-12(23)9-4-3-7-22-6-2-1-5-10(9)22;2-1-3/h9-10H,1-8H2,(H,18,23)(H,19,20,21);1H,(H,2,3)/t9-,10-;/m1./s1
InChIKeyGRRYQKONDZPAIG-DHTOPLTISA-N
MW377.37 g/mol
LogP1.40
Rot. Bonds3

About (1R,9aR)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide;formic acid

(1R,9aR)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide;formic acid (PubChem CID 154906788) has the molecular formula C15H22F3N5O3 and a molecular weight of 377.37 g/mol. Its IUPAC name is (1R,9aR)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide;formic acid.

Molecular Properties

Compound Name(1R,9aR)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide;formic acid
PubChem CID154906788
Molecular FormulaC15H22F3N5O3
Molecular Weight377.37 g/mol
Exact Mass377.17
IUPAC Name(1R,9aR)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide;formic acid
SMILESO=C(NCc1nc(C(F)(F)F)n[nH]1)[C@@H]1CCCN2CCCC[C@H]12.O=CO
InChIInChI=1S/C14H20F3N5O.CH2O2/c15-14(16,17)13-19-11(20-21-13)8-18-12(23)9-4-3-7-22-6-2-1-5-10(9)22;2-1-3/h9-10H,1-8H2,(H,18,23)(H,19,20,21);1H,(H,2,3)/t9-,10-;/m1./s1
InChIKeyGRRYQKONDZPAIG-DHTOPLTISA-N
XLogP1.40
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1R,9aR)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide;formic acid with MolForge

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Related Compounds

N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]cyclopent-3-ene-1-carboxamide
CID 86800226
(3R)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
CID 125439836
(3S)-1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
CID 126430594
2-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide
CID 154862889
1-cyclobutyl-3-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]urea
CID 155950012
(2S)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]spiro[2.2]pentane-2-carboxamide
CID 126430984
2-cyclopentyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrazole-3-carboxamide
CID 136532884
N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 131927251
(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid
CID 7758382
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide;formic acid
CID 154905677
2,2,2-trifluoro-N-[[3-[(2R)-piperidin-2-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 125450495
(4R)-7-fluoro-2-oxo-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 126436107

Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide;formic acid?
The IUPAC name of (1R,9aR)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide;formic acid (CID 154906788) is (1R,9aR)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide;formic acid.
What is the SMILES notation for (1R,9aR)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide;formic acid?
The canonical SMILES for (1R,9aR)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide;formic acid is O=C(NCc1nc(C(F)(F)F)n[nH]1)[C@@H]1CCCN2CCCC[C@H]12.O=CO.
What is the InChIKey of (1R,9aR)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide;formic acid?
The InChIKey is GRRYQKONDZPAIG-DHTOPLTISA-N. The full InChI is InChI=1S/C14H20F3N5O.CH2O2/c15-14(16,17)13-19-11(20-21-13)8-18-12(23)9-4-3-7-22-6-2-1-5-10(9)22;2-1-3/h9-10H,1-8H2,(H,18,23)(H,19,20,21);1H,(H,2,3)/t9-,10-;/m1./s1.
What are the key properties of (1R,9aR)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide;formic acid?
(1R,9aR)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide;formic acid has a molecular weight of 377.37 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide;formic acid is sourced from PubChem (CID 154906788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).