1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine

C17H18F6N4O — CID 97196735

IUPAC1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
SMILESF[C@@H](C(F)(F)F)C(F)(F)Oc1ccc(CNCc2nnc3n2CCCC3)cc1
InChIInChI=1S/C17H18F6N4O/c18-15(16(19,20)21)17(22,23)28-12-6-4-11(5-7-12)9-24-10-14-26-25-13-3-1-2-8-27(13)14/h4-7,15,24H,1-3,8-10H2/t15-/m0/s1
InChIKeyLCGNCAYAIHHGEW-HNNXBMFYSA-N
MW408.35 g/mol
LogP3.78
Rot. Bonds7

About 1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine

1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine (PubChem CID 97196735) has the molecular formula C17H18F6N4O and a molecular weight of 408.35 g/mol. Its IUPAC name is 1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
PubChem CID97196735
Molecular FormulaC17H18F6N4O
Molecular Weight408.35 g/mol
Exact Mass408.14
IUPAC Name1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
SMILESF[C@@H](C(F)(F)F)C(F)(F)Oc1ccc(CNCc2nnc3n2CCCC3)cc1
InChIInChI=1S/C17H18F6N4O/c18-15(16(19,20)21)17(22,23)28-12-6-4-11(5-7-12)9-24-10-14-26-25-13-3-1-2-8-27(13)14/h4-7,15,24H,1-3,8-10H2/t15-/m0/s1
InChIKeyLCGNCAYAIHHGEW-HNNXBMFYSA-N
XLogP3.78
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine with MolForge

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Related Compounds

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea
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CID 166180999
1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 113226497
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 107077006
N-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]methanamine
CID 107076535
N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 119111946
2-phenoxy-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 107077354
5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine
CID 133424320
1-[(4-fluorophenyl)methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111231949
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111020511
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-(1,3-thiazol-5-yl)methanamine
CID 103792668
2-methyl-3-methylsulfanyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine
CID 107077534

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine (CID 97196735) is 1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine is F[C@@H](C(F)(F)F)C(F)(F)Oc1ccc(CNCc2nnc3n2CCCC3)cc1.
What is the InChIKey of 1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
The InChIKey is LCGNCAYAIHHGEW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18F6N4O/c18-15(16(19,20)21)17(22,23)28-12-6-4-11(5-7-12)9-24-10-14-26-25-13-3-1-2-8-27(13)14/h4-7,15,24H,1-3,8-10H2/t15-/m0/s1.
What are the key properties of 1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine has a molecular weight of 408.35 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 97196735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).