(3R)-3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid

C15H20F3N3O3 — CID 97142176

IUPAC(3R)-3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCOCCC[C@]1(C(=O)O)CCCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C15H20F3N3O3/c1-24-9-3-6-14(12(22)23)5-2-8-21(10-14)13-19-7-4-11(20-13)15(16,17)18/h4,7H,2-3,5-6,8-10H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyZXZZFXUKUWFNIP-CQSZACIVSA-N
MW347.34 g/mol
LogP2.59
Rot. Bonds6

About (3R)-3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid

(3R)-3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (PubChem CID 97142176) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is (3R)-3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
PubChem CID97142176
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Name(3R)-3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCOCCC[C@]1(C(=O)O)CCCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C15H20F3N3O3/c1-24-9-3-6-14(12(22)23)5-2-8-21(10-14)13-19-7-4-11(20-13)15(16,17)18/h4,7H,2-3,5-6,8-10H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyZXZZFXUKUWFNIP-CQSZACIVSA-N
XLogP2.59
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (CID 97142176) is (3R)-3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is COCCC[C@]1(C(=O)O)CCCN(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of (3R)-3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is ZXZZFXUKUWFNIP-CQSZACIVSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-24-9-3-6-14(12(22)23)5-2-8-21(10-14)13-19-7-4-11(20-13)15(16,17)18/h4,7H,2-3,5-6,8-10H2,1H3,(H,22,23)/t14-/m1/s1.
What are the key properties of (3R)-3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
(3R)-3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 347.34 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97142176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).