4-[6-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C14H16F3N3O5 — CID 67954669

IUPAC4-[6-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCOC(=O)Cc1cc(OC2CCN(C(=O)O)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C14H16F3N3O5/c1-24-11(21)7-8-6-10(19-12(18-8)14(15,16)17)25-9-2-4-20(5-3-9)13(22)23/h6,9H,2-5,7H2,1H3,(H,22,23)
InChIKeyIMWDJLSQDCMQOL-UHFFFAOYSA-N
MW363.29 g/mol
LogP1.73
Rot. Bonds4

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

4-[6-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 67954669) has the molecular formula C14H16F3N3O5 and a molecular weight of 363.29 g/mol. Its IUPAC name is 4-[6-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID67954669
Molecular FormulaC14H16F3N3O5
Molecular Weight363.29 g/mol
Exact Mass363.10
IUPAC Name4-[6-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCOC(=O)Cc1cc(OC2CCN(C(=O)O)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C14H16F3N3O5/c1-24-11(21)7-8-6-10(19-12(18-8)14(15,16)17)25-9-2-4-20(5-3-9)13(22)23/h6,9H,2-5,7H2,1H3,(H,22,23)
InChIKeyIMWDJLSQDCMQOL-UHFFFAOYSA-N
XLogP1.73
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-(1,2-Dihydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 67954661
tert-Butyl 4-{[6-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxy}piperidine-1-carboxylate
CID 69673273
4-[6-(2-Hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 69673290
4-[6-Methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 69673464
tert-Butyl 4-{[6-(1,2-dihydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxy}piperidine-1-carboxylate
CID 69675751
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoic acid
CID 71257497
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid
CID 71257499
4-[6-(2-Hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71258535
Ethyl [6-(1,4-dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetate
CID 71266703
tert-Butyl 4-{[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxy}piperidine-1-carboxylate
CID 86666514
Methyl [6-(1,4-dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetate
CID 86676929
Ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(fluoromethyl)pyrimidin-4-yl]acetate
CID 121380739

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[6-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 67954669) is 4-[6-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is COC(=O)Cc1cc(OC2CCN(C(=O)O)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of 4-[6-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is IMWDJLSQDCMQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O5/c1-24-11(21)7-8-6-10(19-12(18-8)14(15,16)17)25-9-2-4-20(5-3-9)13(22)23/h6,9H,2-5,7H2,1H3,(H,22,23).
What are the key properties of 4-[6-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
4-[6-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 363.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 67954669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).