5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid

C18H20F4N2O3S — CID 58116564

IUPAC5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(C(F)(F)F)cc2F)CN(C(=O)N2CCSCC2)C1
InChIInChI=1S/C18H20F4N2O3S/c19-15-8-13(18(20,21)22)1-2-14(15)11-7-12(16(25)26)10-24(9-11)17(27)23-3-5-28-6-4-23/h1-2,8,11-12H,3-7,9-10H2,(H,25,26)
InChIKeyQCBUZCPVLWOWOX-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.50
Rot. Bonds2

About 5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid

5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid (PubChem CID 58116564) has the molecular formula C18H20F4N2O3S and a molecular weight of 420.43 g/mol. Its IUPAC name is 5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid
PubChem CID58116564
Molecular FormulaC18H20F4N2O3S
Molecular Weight420.43 g/mol
Exact Mass420.11
IUPAC Name5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(C(F)(F)F)cc2F)CN(C(=O)N2CCSCC2)C1
InChIInChI=1S/C18H20F4N2O3S/c19-15-8-13(18(20,21)22)1-2-14(15)11-7-12(16(25)26)10-24(9-11)17(27)23-3-5-28-6-4-23/h1-2,8,11-12H,3-7,9-10H2,(H,25,26)
InChIKeyQCBUZCPVLWOWOX-UHFFFAOYSA-N
XLogP3.50
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpiperidine-3-carboxylic acid
CID 68761819
5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid
CID 58116544
1-[ethyl(2-sulfanylethyl)carbamoyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 163708721
1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid
CID 58116581
1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 58002186
[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate
CID 68762888
2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
CID 66732508
1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 58002503
1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid
CID 58002193
azepan-1-yl(thiomorpholin-4-yl)methanone
CID 116654024
[1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate
CID 67084250
1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 43080840

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid (CID 58116564) is 5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid is O=C(O)C1CC(c2ccc(C(F)(F)F)cc2F)CN(C(=O)N2CCSCC2)C1.
What is the InChIKey of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is QCBUZCPVLWOWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N2O3S/c19-15-8-13(18(20,21)22)1-2-14(15)11-7-12(16(25)26)10-24(9-11)17(27)23-3-5-28-6-4-23/h1-2,8,11-12H,3-7,9-10H2,(H,25,26).
What are the key properties of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid?
5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 420.43 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 58116564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).