1-[1-[2-[3-(1-hydroxyethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]ethanol

C19H29F3N4O2 — CID 133397942

IUPAC1-[1-[2-[3-(1-hydroxyethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]ethanol
SMILESCC(O)C1CCCN(c2cc(C(F)(F)F)nc(N3CCCC(C(C)O)C3)n2)C1
InChIInChI=1S/C19H29F3N4O2/c1-12(27)14-5-3-7-25(10-14)17-9-16(19(20,21)22)23-18(24-17)26-8-4-6-15(11-26)13(2)28/h9,12-15,27-28H,3-8,10-11H2,1-2H3
InChIKeyJHMKPLMCDCRVMK-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.69
Rot. Bonds4

About 1-[1-[2-[3-(1-hydroxyethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]ethanol

1-[1-[2-[3-(1-hydroxyethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]ethanol (PubChem CID 133397942) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[1-[2-[3-(1-hydroxyethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-[2-[3-(1-hydroxyethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]ethanol
PubChem CID133397942
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Name1-[1-[2-[3-(1-hydroxyethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]ethanol
SMILESCC(O)C1CCCN(c2cc(C(F)(F)F)nc(N3CCCC(C(C)O)C3)n2)C1
InChIInChI=1S/C19H29F3N4O2/c1-12(27)14-5-3-7-25(10-14)17-9-16(19(20,21)22)23-18(24-17)26-8-4-6-15(11-26)13(2)28/h9,12-15,27-28H,3-8,10-11H2,1-2H3
InChIKeyJHMKPLMCDCRVMK-UHFFFAOYSA-N
XLogP2.69
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[3-(1-hydroxyethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]ethanol?
The IUPAC name of 1-[1-[2-[3-(1-hydroxyethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]ethanol (CID 133397942) is 1-[1-[2-[3-(1-hydroxyethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-[2-[3-(1-hydroxyethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]ethanol?
The canonical SMILES for 1-[1-[2-[3-(1-hydroxyethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]ethanol is CC(O)C1CCCN(c2cc(C(F)(F)F)nc(N3CCCC(C(C)O)C3)n2)C1.
What is the InChIKey of 1-[1-[2-[3-(1-hydroxyethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]ethanol?
The InChIKey is JHMKPLMCDCRVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-12(27)14-5-3-7-25(10-14)17-9-16(19(20,21)22)23-18(24-17)26-8-4-6-15(11-26)13(2)28/h9,12-15,27-28H,3-8,10-11H2,1-2H3.
What are the key properties of 1-[1-[2-[3-(1-hydroxyethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]ethanol?
1-[1-[2-[3-(1-hydroxyethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]ethanol has a molecular weight of 402.46 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[3-(1-hydroxyethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]ethanol is sourced from PubChem (CID 133397942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).