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

C17H24F3N3O3 — CID 95559912

IUPAC(3S)-3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESCOCC[C@@]1(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)/t16-/m0/s1
InChIKeyGJCLEAPIEBPPRZ-INIZCTEOSA-N
MW375.39 g/mol
LogP3.33
Rot. Bonds6

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

(3S)-3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 95559912) has the molecular formula C17H24F3N3O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is (3S)-3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
PubChem CID95559912
Molecular FormulaC17H24F3N3O3
Molecular Weight375.39 g/mol
Exact Mass375.18
IUPAC Name(3S)-3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESCOCC[C@@]1(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)/t16-/m0/s1
InChIKeyGJCLEAPIEBPPRZ-INIZCTEOSA-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 (3S)-3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid (CID 95559912) is (3S)-3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid is COCC[C@@]1(C(=O)O)CCCN(c2cc(C(C)C)nc(C(F)(F)F)n2)C1.
What is the InChIKey of (3S)-3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is GJCLEAPIEBPPRZ-INIZCTEOSA-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)/t16-/m0/s1.
What are the key properties of (3S)-3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
(3S)-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 (3S)-3-(2-methoxyethyl)-1-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 95559912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).