3-[1-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperidin-4-yl]phenol

C20H20F3N5O — CID 118173398

IUPAC3-[1-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
SMILESOc1cccc(C2CCN(Cc3cn(-c4ccc(C(F)(F)F)nc4)nn3)CC2)c1
InChIInChI=1S/C20H20F3N5O/c21-20(22,23)19-5-4-17(11-24-19)28-13-16(25-26-28)12-27-8-6-14(7-9-27)15-2-1-3-18(29)10-15/h1-5,10-11,13-14,29H,6-9,12H2
InChIKeyFYLXIMMJGTXGIB-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.77
Rot. Bonds4

About 3-[1-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperidin-4-yl]phenol

3-[1-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperidin-4-yl]phenol (PubChem CID 118173398) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 3-[1-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[1-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
PubChem CID118173398
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name3-[1-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
SMILESOc1cccc(C2CCN(Cc3cn(-c4ccc(C(F)(F)F)nc4)nn3)CC2)c1
InChIInChI=1S/C20H20F3N5O/c21-20(22,23)19-5-4-17(11-24-19)28-13-16(25-26-28)12-27-8-6-14(7-9-27)15-2-1-3-18(29)10-15/h1-5,10-11,13-14,29H,6-9,12H2
InChIKeyFYLXIMMJGTXGIB-UHFFFAOYSA-N
XLogP3.77
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperidin-4-yl]phenol?
The IUPAC name of 3-[1-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperidin-4-yl]phenol (CID 118173398) is 3-[1-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperidin-4-yl]phenol.
What is the SMILES notation for 3-[1-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperidin-4-yl]phenol?
The canonical SMILES for 3-[1-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperidin-4-yl]phenol is Oc1cccc(C2CCN(Cc3cn(-c4ccc(C(F)(F)F)nc4)nn3)CC2)c1.
What is the InChIKey of 3-[1-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperidin-4-yl]phenol?
The InChIKey is FYLXIMMJGTXGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c21-20(22,23)19-5-4-17(11-24-19)28-13-16(25-26-28)12-27-8-6-14(7-9-27)15-2-1-3-18(29)10-15/h1-5,10-11,13-14,29H,6-9,12H2.
What are the key properties of 3-[1-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperidin-4-yl]phenol?
3-[1-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperidin-4-yl]phenol has a molecular weight of 403.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methyl]piperidin-4-yl]phenol is sourced from PubChem (CID 118173398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).