4-[4-(trifluoromethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid

C12H17F3N2O3S — CID 82905310

IUPAC4-[4-(trifluoromethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O3S/c13-12(14,15)8-1-3-16(4-2-8)11(20)17-5-6-21-7-9(17)10(18)19/h8-9H,1-7H2,(H,18,19)
InChIKeyZJIBGULPPJFZIV-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.88
Rot. Bonds1

About 4-[4-(trifluoromethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid

4-[4-(trifluoromethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid (PubChem CID 82905310) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid
PubChem CID82905310
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Name4-[4-(trifluoromethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O3S/c13-12(14,15)8-1-3-16(4-2-8)11(20)17-5-6-21-7-9(17)10(18)19/h8-9H,1-7H2,(H,18,19)
InChIKeyZJIBGULPPJFZIV-UHFFFAOYSA-N
XLogP1.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-propylpiperidine-1-carbonyl)thiomorpholine-3-carboxylic acid
CID 82906430
(4R)-3-(4-tert-butylpiperidine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 62084194
4-(8-azaspiro[4.5]decane-8-carbonyl)thiomorpholine-3-carboxylic acid
CID 82902989
4-(4-methyl-1,4-diazepane-1-carbonyl)thiomorpholine-3-carboxylic acid
CID 82904538
4-(2,6-dimethylthiomorpholine-4-carbonyl)thiomorpholine-3-carboxylic acid
CID 82905305
2-methyl-1-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-3-carboxylic acid
CID 79377877
(4R)-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 62969694
4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82904463
(2S)-1-(thiomorpholine-4-carbonyl)piperidine-2-carboxylic acid
CID 68756695
4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid
CID 78979955
4-[2-(hydroxymethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid
CID 82904633
(4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61188708

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[4-(trifluoromethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid (CID 82905310) is 4-[4-(trifluoromethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[4-(trifluoromethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[4-(trifluoromethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-[4-(trifluoromethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid?
The InChIKey is ZJIBGULPPJFZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c13-12(14,15)8-1-3-16(4-2-8)11(20)17-5-6-21-7-9(17)10(18)19/h8-9H,1-7H2,(H,18,19).
What are the key properties of 4-[4-(trifluoromethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid?
4-[4-(trifluoromethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid has a molecular weight of 326.34 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)piperidine-1-carbonyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).