4-[[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]methyl]piperidin-4-ol

C17H23FN4O — CID 138052002

IUPAC4-[[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]methyl]piperidin-4-ol
SMILESCc1cc(F)ccc1[C@@H](C)n1cc(CC2(O)CCNCC2)nn1
InChIInChI=1S/C17H23FN4O/c1-12-9-14(18)3-4-16(12)13(2)22-11-15(20-21-22)10-17(23)5-7-19-8-6-17/h3-4,9,11,13,19,23H,5-8,10H2,1-2H3/t13-/m1/s1
InChIKeyJJTAODYMDLFPSU-CYBMUJFWSA-N
MW318.40 g/mol
LogP1.99
Rot. Bonds4

About 4-[[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]methyl]piperidin-4-ol

4-[[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]methyl]piperidin-4-ol (PubChem CID 138052002) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]methyl]piperidin-4-ol
PubChem CID138052002
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name4-[[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]methyl]piperidin-4-ol
SMILESCc1cc(F)ccc1[C@@H](C)n1cc(CC2(O)CCNCC2)nn1
InChIInChI=1S/C17H23FN4O/c1-12-9-14(18)3-4-16(12)13(2)22-11-15(20-21-22)10-17(23)5-7-19-8-6-17/h3-4,9,11,13,19,23H,5-8,10H2,1-2H3/t13-/m1/s1
InChIKeyJJTAODYMDLFPSU-CYBMUJFWSA-N
XLogP1.99
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]methyl]piperidin-4-ol?
The IUPAC name of 4-[[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]methyl]piperidin-4-ol (CID 138052002) is 4-[[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 4-[[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]methyl]piperidin-4-ol?
The canonical SMILES for 4-[[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]methyl]piperidin-4-ol is Cc1cc(F)ccc1[C@@H](C)n1cc(CC2(O)CCNCC2)nn1.
What is the InChIKey of 4-[[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]methyl]piperidin-4-ol?
The InChIKey is JJTAODYMDLFPSU-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23FN4O/c1-12-9-14(18)3-4-16(12)13(2)22-11-15(20-21-22)10-17(23)5-7-19-8-6-17/h3-4,9,11,13,19,23H,5-8,10H2,1-2H3/t13-/m1/s1.
What are the key properties of 4-[[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]methyl]piperidin-4-ol?
4-[[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]methyl]piperidin-4-ol has a molecular weight of 318.40 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 138052002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).