3-[4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]propane-1,2-diol

C19H21F4N3O2 — CID 118757555

IUPAC3-[4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]propane-1,2-diol
SMILESOCC(O)CN1CCC(c2nc(C(F)(F)F)ncc2-c2cccc(F)c2)CC1
InChIInChI=1S/C19H21F4N3O2/c20-14-3-1-2-13(8-14)16-9-24-18(19(21,22)23)25-17(16)12-4-6-26(7-5-12)10-15(28)11-27/h1-3,8-9,12,15,27-28H,4-7,10-11H2
InChIKeyIMMVDJGQCYXRSV-UHFFFAOYSA-N
MW399.39 g/mol
LogP2.83
Rot. Bonds5

About 3-[4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]propane-1,2-diol

3-[4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]propane-1,2-diol (PubChem CID 118757555) has the molecular formula C19H21F4N3O2 and a molecular weight of 399.39 g/mol. Its IUPAC name is 3-[4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]propane-1,2-diol
PubChem CID118757555
Molecular FormulaC19H21F4N3O2
Molecular Weight399.39 g/mol
Exact Mass399.16
IUPAC Name3-[4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]propane-1,2-diol
SMILESOCC(O)CN1CCC(c2nc(C(F)(F)F)ncc2-c2cccc(F)c2)CC1
InChIInChI=1S/C19H21F4N3O2/c20-14-3-1-2-13(8-14)16-9-24-18(19(21,22)23)25-17(16)12-4-6-26(7-5-12)10-15(28)11-27/h1-3,8-9,12,15,27-28H,4-7,10-11H2
InChIKeyIMMVDJGQCYXRSV-UHFFFAOYSA-N
XLogP2.83
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]propane-1,2-diol (CID 118757555) is 3-[4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]propane-1,2-diol is OCC(O)CN1CCC(c2nc(C(F)(F)F)ncc2-c2cccc(F)c2)CC1.
What is the InChIKey of 3-[4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]propane-1,2-diol?
The InChIKey is IMMVDJGQCYXRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N3O2/c20-14-3-1-2-13(8-14)16-9-24-18(19(21,22)23)25-17(16)12-4-6-26(7-5-12)10-15(28)11-27/h1-3,8-9,12,15,27-28H,4-7,10-11H2.
What are the key properties of 3-[4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]propane-1,2-diol?
3-[4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]propane-1,2-diol has a molecular weight of 399.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 118757555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).