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

C19H27F2N5O — CID 72921552

IUPAC2-[[5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol
SMILESCN(CCO)Cc1nnc(C2CCN(Cc3cc(F)cc(F)c3)CC2)n1C
InChIInChI=1S/C19H27F2N5O/c1-24(7-8-27)13-18-22-23-19(25(18)2)15-3-5-26(6-4-15)12-14-9-16(20)11-17(21)10-14/h9-11,15,27H,3-8,12-13H2,1-2H3
InChIKeyRHDFFPFKZUTAQE-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.90
Rot. Bonds7

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

2-[[5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol (PubChem CID 72921552) has the molecular formula C19H27F2N5O and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[[5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol
PubChem CID72921552
Molecular FormulaC19H27F2N5O
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Name2-[[5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol
SMILESCN(CCO)Cc1nnc(C2CCN(Cc3cc(F)cc(F)c3)CC2)n1C
InChIInChI=1S/C19H27F2N5O/c1-24(7-8-27)13-18-22-23-19(25(18)2)15-3-5-26(6-4-15)12-14-9-16(20)11-17(21)10-14/h9-11,15,27H,3-8,12-13H2,1-2H3
InChIKeyRHDFFPFKZUTAQE-UHFFFAOYSA-N
XLogP1.90
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol (CID 72921552) is 2-[[5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol is CN(CCO)Cc1nnc(C2CCN(Cc3cc(F)cc(F)c3)CC2)n1C.
What is the InChIKey of 2-[[5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
The InChIKey is RHDFFPFKZUTAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N5O/c1-24(7-8-27)13-18-22-23-19(25(18)2)15-3-5-26(6-4-15)12-14-9-16(20)11-17(21)10-14/h9-11,15,27H,3-8,12-13H2,1-2H3.
What are the key properties of 2-[[5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
2-[[5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol has a molecular weight of 379.46 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol is sourced from PubChem (CID 72921552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).