4-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid

C17H24F3N3O3 — CID 56868017

IUPAC4-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCOCCC1(C(=O)O)CCN(c2cc(C(C)C)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H24F3N3O3/c1-11(2)12-10-13(22-14(21-12)17(18,19)20)23-7-4-16(5-8-23,15(24)25)6-9-26-3/h10-11H,4-9H2,1-3H3,(H,24,25)
InChIKeyIBSWTXFYFPAUAV-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.33
Rot. Bonds6

About 4-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid

4-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 56868017) has the molecular formula C17H24F3N3O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID56868017
Molecular FormulaC17H24F3N3O3
Molecular Weight375.39 g/mol
Exact Mass375.18
IUPAC Name4-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCOCCC1(C(=O)O)CCN(c2cc(C(C)C)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H24F3N3O3/c1-11(2)12-10-13(22-14(21-12)17(18,19)20)23-7-4-16(5-8-23,15(24)25)6-9-26-3/h10-11H,4-9H2,1-3H3,(H,24,25)
InChIKeyIBSWTXFYFPAUAV-UHFFFAOYSA-N
XLogP3.33
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 56868017) is 4-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid is COCCC1(C(=O)O)CCN(c2cc(C(C)C)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is IBSWTXFYFPAUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O3/c1-11(2)12-10-13(22-14(21-12)17(18,19)20)23-7-4-16(5-8-23,15(24)25)6-9-26-3/h10-11H,4-9H2,1-3H3,(H,24,25).
What are the key properties of 4-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
4-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 375.39 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 56868017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).