2-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol

C19H28FN5O — CID 70716958

IUPAC2-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol
SMILESCN(CCO)Cc1nnc(C2CCN(Cc3cccc(F)c3)CC2)n1C
InChIInChI=1S/C19H28FN5O/c1-23(10-11-26)14-18-21-22-19(24(18)2)16-6-8-25(9-7-16)13-15-4-3-5-17(20)12-15/h3-5,12,16,26H,6-11,13-14H2,1-2H3
InChIKeyUJRNJSJBJOARBL-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.76
Rot. Bonds7

About 2-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol

2-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol (PubChem CID 70716958) has the molecular formula C19H28FN5O and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol
PubChem CID70716958
Molecular FormulaC19H28FN5O
Molecular Weight361.47 g/mol
Exact Mass361.23
IUPAC Name2-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol
SMILESCN(CCO)Cc1nnc(C2CCN(Cc3cccc(F)c3)CC2)n1C
InChIInChI=1S/C19H28FN5O/c1-23(10-11-26)14-18-21-22-19(24(18)2)16-6-8-25(9-7-16)13-15-4-3-5-17(20)12-15/h3-5,12,16,26H,6-11,13-14H2,1-2H3
InChIKeyUJRNJSJBJOARBL-UHFFFAOYSA-N
XLogP1.76
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol (CID 70716958) is 2-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol is CN(CCO)Cc1nnc(C2CCN(Cc3cccc(F)c3)CC2)n1C.
What is the InChIKey of 2-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
The InChIKey is UJRNJSJBJOARBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5O/c1-23(10-11-26)14-18-21-22-19(24(18)2)16-6-8-25(9-7-16)13-15-4-3-5-17(20)12-15/h3-5,12,16,26H,6-11,13-14H2,1-2H3.
What are the key properties of 2-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
2-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol has a molecular weight of 361.47 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol is sourced from PubChem (CID 70716958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).