3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid

C17H24F3N3O3 — CID 56880246

IUPAC3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESCOCCC1(C(=O)O)CCCN(c2cc(C(C)C)nc(C(F)(F)F)n2)C1
InChIInChI=1S/C17H24F3N3O3/c1-11(2)12-9-13(22-14(21-12)17(18,19)20)23-7-4-5-16(10-23,15(24)25)6-8-26-3/h9,11H,4-8,10H2,1-3H3,(H,24,25)
InChIKeyGJCLEAPIEBPPRZ-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.33
Rot. Bonds6

About 3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid

3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 56880246) has the molecular formula C17H24F3N3O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
PubChem CID56880246
Molecular FormulaC17H24F3N3O3
Molecular Weight375.39 g/mol
Exact Mass375.18
IUPAC Name3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESCOCCC1(C(=O)O)CCCN(c2cc(C(C)C)nc(C(F)(F)F)n2)C1
InChIInChI=1S/C17H24F3N3O3/c1-11(2)12-9-13(22-14(21-12)17(18,19)20)23-7-4-5-16(10-23,15(24)25)6-8-26-3/h9,11H,4-8,10H2,1-3H3,(H,24,25)
InChIKeyGJCLEAPIEBPPRZ-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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Related Compounds

3-Ethyl-1-[6-ethyl-2-(4-morpholinyl)-4-pyrimidinyl]-3-piperidinecarboxylic acid
CID 72842446
1-(4-Ethyl-5-methyl-2-pyrimidinyl)-3-(2-methoxyethyl)-3-piperidinecarboxylic acid
CID 72865186
1-(6-Cyclopropylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 91623620
1-[6-Isopropyl-2-(trifluoromethyl)pyrimidin-4-YL]-4-(2-methoxyethyl)piperidine-4-carboxylic acid
CID 56868017
8-[6-Isopropyl-2-(trifluoromethyl)-4-pyrimidinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56892118
(3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95716613
(3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95867938
(3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97135193
2-[3-[2-(Azetidin-1-yl)-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 145344257
Ethyl 1-(4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)piperidine-3-carboxylate
CID 19616665
1-[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 19616666
1-[4-Cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 19621475

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of 3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid (CID 56880246) is 3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid is COCCC1(C(=O)O)CCCN(c2cc(C(C)C)nc(C(F)(F)F)n2)C1.
What is the InChIKey of 3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is GJCLEAPIEBPPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O3/c1-11(2)12-9-13(22-14(21-12)17(18,19)20)23-7-4-5-16(10-23,15(24)25)6-8-26-3/h9,11H,4-8,10H2,1-3H3,(H,24,25).
What are the key properties of 3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-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 3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 56880246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).