1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine

C17H27F3N4O — CID 97436682

IUPAC1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCN1CCC(Cc2nc(C[C@H]3CCCOC3)n(CC(F)(F)F)n2)CC1
InChIInChI=1S/C17H27F3N4O/c1-23-6-4-13(5-7-23)9-15-21-16(10-14-3-2-8-25-11-14)24(22-15)12-17(18,19)20/h13-14H,2-12H2,1H3/t14-/m1/s1
InChIKeyNQEJOQVROHVQDH-CQSZACIVSA-N
MW360.42 g/mol
LogP2.69
Rot. Bonds5

About 1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine

1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 97436682) has the molecular formula C17H27F3N4O and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID97436682
Molecular FormulaC17H27F3N4O
Molecular Weight360.42 g/mol
Exact Mass360.21
IUPAC Name1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCN1CCC(Cc2nc(C[C@H]3CCCOC3)n(CC(F)(F)F)n2)CC1
InChIInChI=1S/C17H27F3N4O/c1-23-6-4-13(5-7-23)9-15-21-16(10-14-3-2-8-25-11-14)24(22-15)12-17(18,19)20/h13-14H,2-12H2,1H3/t14-/m1/s1
InChIKeyNQEJOQVROHVQDH-CQSZACIVSA-N
XLogP2.69
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[[(3S)-oxolan-3-yl]methyl]-1-propyl-1,2,4-triazol-3-yl]acetamide
CID 97455270
5-methyl-2-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 117155551
2-[1-[(4-methoxyphenyl)methyl]-5-(oxan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide
CID 131928681
5-(4-chloro-1-methylpyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 72896173
2-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-ol
CID 117155553
2-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid
CID 117156026
3,5-diethyl-1-(oxolan-3-ylmethyl)-1,2,4-triazole
CID 71974204
3-(oxan-3-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 115080678
4-[[1-benzyl-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
CID 72855043
3-[2-[(4-chlorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole
CID 72848906
5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 72853709
2-[(1-methylpiperidin-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-ol
CID 117155326

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine (CID 97436682) is 1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine is CN1CCC(Cc2nc(C[C@H]3CCCOC3)n(CC(F)(F)F)n2)CC1.
What is the InChIKey of 1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is NQEJOQVROHVQDH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H27F3N4O/c1-23-6-4-13(5-7-23)9-15-21-16(10-14-3-2-8-25-11-14)24(22-15)12-17(18,19)20/h13-14H,2-12H2,1H3/t14-/m1/s1.
What are the key properties of 1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine?
1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 360.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 97436682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).