(2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine

C16H20F2N4O — CID 129487395

IUPAC(2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
SMILESCOCc1nc([C@@H]2CCCCN2Cc2c(F)cccc2F)n[nH]1
InChIInChI=1S/C16H20F2N4O/c1-23-10-15-19-16(21-20-15)14-7-2-3-8-22(14)9-11-12(17)5-4-6-13(11)18/h4-6,14H,2-3,7-10H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyIGJWMWUUBQGDQA-AWEZNQCLSA-N
MW322.36 g/mol
LogP2.96
Rot. Bonds5

About (2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine

(2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine (PubChem CID 129487395) has the molecular formula C16H20F2N4O and a molecular weight of 322.36 g/mol. Its IUPAC name is (2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name(2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
PubChem CID129487395
Molecular FormulaC16H20F2N4O
Molecular Weight322.36 g/mol
Exact Mass322.16
IUPAC Name(2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
SMILESCOCc1nc([C@@H]2CCCCN2Cc2c(F)cccc2F)n[nH]1
InChIInChI=1S/C16H20F2N4O/c1-23-10-15-19-16(21-20-15)14-7-2-3-8-22(14)9-11-12(17)5-4-6-13(11)18/h4-6,14H,2-3,7-10H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyIGJWMWUUBQGDQA-AWEZNQCLSA-N
XLogP2.96
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 129487434
(2R)-1-(2-fluorophenyl)sulfonyl-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129487538
2-(2-fluorophenyl)-1-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 128994930
(2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129492346
3,4-dimethoxy-2-[[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 129487509
1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 128994865
(2S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129487373
(2R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129487363
2-[2-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethoxy]benzonitrile
CID 129487406
1-[(2,6-difluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine
CID 128994066
4-[(2S)-1-[(2,6-difluorophenyl)methyl]piperidin-2-yl]pyrimidin-2-amine
CID 124953664
2-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-4-methylpyrimidine
CID 154778622

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of (2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine (CID 129487395) is (2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for (2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for (2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine is COCc1nc([C@@H]2CCCCN2Cc2c(F)cccc2F)n[nH]1.
What is the InChIKey of (2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine?
The InChIKey is IGJWMWUUBQGDQA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20F2N4O/c1-23-10-15-19-16(21-20-15)14-7-2-3-8-22(14)9-11-12(17)5-4-6-13(11)18/h4-6,14H,2-3,7-10H2,1H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of (2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine?
(2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine has a molecular weight of 322.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 129487395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).