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

C15H20F3N3O3 — CID 72909676

IUPAC3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCOCCCC1(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)
InChIKeyZXZZFXUKUWFNIP-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.59
Rot. Bonds6

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

3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (PubChem CID 72909676) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
PubChem CID72909676
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Name3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCOCCCC1(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)
InChIKeyZXZZFXUKUWFNIP-UHFFFAOYSA-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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Related Compounds

1-(4-Ethyl-5-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 86283689
(3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97135193
(3R)-1-(4-aminopyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97136635
2-[4-Hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]butanoic acid
CID 66661115
2-[4-Hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid
CID 67365463
Ethyl 2-[4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate
CID 123942761
[2-[1-(4-Methylpyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
CID 140543300
Ethyl 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylate
CID 175447914
1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 19621498
Ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743
3-[1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanoic acid
CID 64584681
3-[1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoic acid
CID 64585068

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of 3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (CID 72909676) is 3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is COCCCC1(C(=O)O)CCCN(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is ZXZZFXUKUWFNIP-UHFFFAOYSA-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).
What are the key properties of 3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
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 3-(3-methoxypropyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 72909676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).