4-[3-(4-hydroxypiperidin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

C20H21F3N4O — CID 52942248

IUPAC4-[3-(4-hydroxypiperidin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(CCCN2CCC(O)CC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H21F3N4O/c21-20(22,23)15-4-1-3-14(11-15)18-12-16(25-19(13-24)26-18)5-2-8-27-9-6-17(28)7-10-27/h1,3-4,11-12,17,28H,2,5-10H2
InChIKeyXOMDFOOFZKLOQX-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.42
Rot. Bonds5

About 4-[3-(4-hydroxypiperidin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

4-[3-(4-hydroxypiperidin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (PubChem CID 52942248) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is 4-[3-(4-hydroxypiperidin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(4-hydroxypiperidin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
PubChem CID52942248
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Name4-[3-(4-hydroxypiperidin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(CCCN2CCC(O)CC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H21F3N4O/c21-20(22,23)15-4-1-3-14(11-15)18-12-16(25-19(13-24)26-18)5-2-8-27-9-6-17(28)7-10-27/h1,3-4,11-12,17,28H,2,5-10H2
InChIKeyXOMDFOOFZKLOQX-UHFFFAOYSA-N
XLogP3.42
TPSA73.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxypiperidin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[3-(4-hydroxypiperidin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (CID 52942248) is 4-[3-(4-hydroxypiperidin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[3-(4-hydroxypiperidin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[3-(4-hydroxypiperidin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is N#Cc1nc(CCCN2CCC(O)CC2)cc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[3-(4-hydroxypiperidin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The InChIKey is XOMDFOOFZKLOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-1-3-14(11-15)18-12-16(25-19(13-24)26-18)5-2-8-27-9-6-17(28)7-10-27/h1,3-4,11-12,17,28H,2,5-10H2.
What are the key properties of 4-[3-(4-hydroxypiperidin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
4-[3-(4-hydroxypiperidin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile has a molecular weight of 390.41 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxypiperidin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 52942248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).