4-[6-(1,2-dihydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C13H16F3N3O5 — CID 67954661

IUPAC4-[6-(1,2-dihydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2cc(C(O)CO)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H16F3N3O5/c14-13(15,16)11-17-8(9(21)6-20)5-10(18-11)24-7-1-3-19(4-2-7)12(22)23/h5,7,9,20-21H,1-4,6H2,(H,22,23)
InChIKeyUBBCLCVONSEWCF-UHFFFAOYSA-N
MW351.28 g/mol
LogP1.04
Rot. Bonds4

About 4-[6-(1,2-dihydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

4-[6-(1,2-dihydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 67954661) has the molecular formula C13H16F3N3O5 and a molecular weight of 351.28 g/mol. Its IUPAC name is 4-[6-(1,2-dihydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(1,2-dihydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID67954661
Molecular FormulaC13H16F3N3O5
Molecular Weight351.28 g/mol
Exact Mass351.10
IUPAC Name4-[6-(1,2-dihydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2cc(C(O)CO)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H16F3N3O5/c14-13(15,16)11-17-8(9(21)6-20)5-10(18-11)24-7-1-3-19(4-2-7)12(22)23/h5,7,9,20-21H,1-4,6H2,(H,22,23)
InChIKeyUBBCLCVONSEWCF-UHFFFAOYSA-N
XLogP1.04
TPSA116.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,2-dihydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[6-(1,2-dihydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 67954661) is 4-[6-(1,2-dihydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-(1,2-dihydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-(1,2-dihydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is O=C(O)N1CCC(Oc2cc(C(O)CO)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[6-(1,2-dihydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is UBBCLCVONSEWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O5/c14-13(15,16)11-17-8(9(21)6-20)5-10(18-11)24-7-1-3-19(4-2-7)12(22)23/h5,7,9,20-21H,1-4,6H2,(H,22,23).
What are the key properties of 4-[6-(1,2-dihydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
4-[6-(1,2-dihydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 351.28 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1,2-dihydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 67954661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).