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

C14H18F3N3O3 — CID 97145245

IUPAC(3S)-3-(2-methoxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCOCC[C@@]1(C(=O)O)CCCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H18F3N3O3/c1-23-8-5-13(11(21)22)4-2-7-20(9-13)12-18-6-3-10(19-12)14(15,16)17/h3,6H,2,4-5,7-9H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyYHRHRSCKMIRYNS-ZDUSSCGKSA-N
MW333.31 g/mol
LogP2.20
Rot. Bonds5

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

(3S)-3-(2-methoxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (PubChem CID 97145245) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is (3S)-3-(2-methoxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(2-methoxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
PubChem CID97145245
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name(3S)-3-(2-methoxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCOCC[C@@]1(C(=O)O)CCCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H18F3N3O3/c1-23-8-5-13(11(21)22)4-2-7-20(9-13)12-18-6-3-10(19-12)14(15,16)17/h3,6H,2,4-5,7-9H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyYHRHRSCKMIRYNS-ZDUSSCGKSA-N
XLogP2.20
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic Acid
CID 2777798
1-(4-Ethyl-5-methyl-2-pyrimidinyl)-3-(2-methoxyethyl)-3-piperidinecarboxylic acid
CID 72865186
(3aS,7aR)-5-cyclobutyl-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 127021875
(8R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid
CID 129525418
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
Methyl 4-(2-fluoropyrimidin-4-yl)oxane-4-carboxylate
CID 175065862
1-(4-Cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid
CID 175447859
Ethyl 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylate
CID 175447914
Ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 2774413

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methoxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-(2-methoxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (CID 97145245) is (3S)-3-(2-methoxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(2-methoxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-(2-methoxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is COCC[C@@]1(C(=O)O)CCCN(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of (3S)-3-(2-methoxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is YHRHRSCKMIRYNS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-23-8-5-13(11(21)22)4-2-7-20(9-13)12-18-6-3-10(19-12)14(15,16)17/h3,6H,2,4-5,7-9H2,1H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (3S)-3-(2-methoxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
(3S)-3-(2-methoxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 333.31 g/mol, XLogP of 2.20, 5 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-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97145245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).