3-[1-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]methyl]piperidin-2-yl]phenol

C21H22F3N5O — CID 118173483

IUPAC3-[1-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]methyl]piperidin-2-yl]phenol
SMILESOc1cccc(C2CCCCN2Cc2cn(Cc3cc(C(F)(F)F)ccn3)nn2)c1
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)16-7-8-25-17(11-16)13-29-14-18(26-27-29)12-28-9-2-1-6-20(28)15-4-3-5-19(30)10-15/h3-5,7-8,10-11,14,20,30H,1-2,6,9,12-13H2
InChIKeyMCYNDKNQLLXZTA-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.17
Rot. Bonds5

About 3-[1-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]methyl]piperidin-2-yl]phenol

3-[1-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]methyl]piperidin-2-yl]phenol (PubChem CID 118173483) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-[1-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]methyl]piperidin-2-yl]phenol.

Molecular Properties

Compound Name3-[1-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]methyl]piperidin-2-yl]phenol
PubChem CID118173483
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name3-[1-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]methyl]piperidin-2-yl]phenol
SMILESOc1cccc(C2CCCCN2Cc2cn(Cc3cc(C(F)(F)F)ccn3)nn2)c1
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)16-7-8-25-17(11-16)13-29-14-18(26-27-29)12-28-9-2-1-6-20(28)15-4-3-5-19(30)10-15/h3-5,7-8,10-11,14,20,30H,1-2,6,9,12-13H2
InChIKeyMCYNDKNQLLXZTA-UHFFFAOYSA-N
XLogP4.17
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]methyl]piperidin-2-yl]phenol?
The IUPAC name of 3-[1-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]methyl]piperidin-2-yl]phenol (CID 118173483) is 3-[1-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]methyl]piperidin-2-yl]phenol.
What is the SMILES notation for 3-[1-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]methyl]piperidin-2-yl]phenol?
The canonical SMILES for 3-[1-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]methyl]piperidin-2-yl]phenol is Oc1cccc(C2CCCCN2Cc2cn(Cc3cc(C(F)(F)F)ccn3)nn2)c1.
What is the InChIKey of 3-[1-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]methyl]piperidin-2-yl]phenol?
The InChIKey is MCYNDKNQLLXZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c22-21(23,24)16-7-8-25-17(11-16)13-29-14-18(26-27-29)12-28-9-2-1-6-20(28)15-4-3-5-19(30)10-15/h3-5,7-8,10-11,14,20,30H,1-2,6,9,12-13H2.
What are the key properties of 3-[1-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]methyl]piperidin-2-yl]phenol?
3-[1-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]methyl]piperidin-2-yl]phenol has a molecular weight of 417.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]methyl]piperidin-2-yl]phenol is sourced from PubChem (CID 118173483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).