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

C18H20F4N2O4S — CID 58116544

IUPAC5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(OC(F)(F)F)c(F)c2)CN(C(=O)N2CCSCC2)C1
InChIInChI=1S/C18H20F4N2O4S/c19-14-8-11(1-2-15(14)28-18(20,21)22)12-7-13(16(25)26)10-24(9-12)17(27)23-3-5-29-6-4-23/h1-2,8,12-13H,3-7,9-10H2,(H,25,26)
InChIKeyFRKSRIBJOOQZCH-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.38
Rot. Bonds3

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

5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid (PubChem CID 58116544) has the molecular formula C18H20F4N2O4S and a molecular weight of 436.43 g/mol. Its IUPAC name is 5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid
PubChem CID58116544
Molecular FormulaC18H20F4N2O4S
Molecular Weight436.43 g/mol
Exact Mass436.11
IUPAC Name5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(OC(F)(F)F)c(F)c2)CN(C(=O)N2CCSCC2)C1
InChIInChI=1S/C18H20F4N2O4S/c19-14-8-11(1-2-15(14)28-18(20,21)22)12-7-13(16(25)26)10-24(9-12)17(27)23-3-5-29-6-4-23/h1-2,8,12-13H,3-7,9-10H2,(H,25,26)
InChIKeyFRKSRIBJOOQZCH-UHFFFAOYSA-N
XLogP3.38
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid
CID 58116581
5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid
CID 58116564
[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate
CID 68762888
1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid
CID 58002193
(4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 159980885
1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 58002402
1-(3-hydroxypyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 58002186
1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 58002503
methyl [5-[3-methyl-4-(trifluoromethoxy)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl] carbonate
CID 67084217
5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid
CID 58116579
[5-(4-ethylphenyl)-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate
CID 68762056
2-fluoro-4-(4-methylcyclohexyl)-1-(trifluoromethoxy)benzene
CID 20591351

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid (CID 58116544) is 5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid is O=C(O)C1CC(c2ccc(OC(F)(F)F)c(F)c2)CN(C(=O)N2CCSCC2)C1.
What is the InChIKey of 5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is FRKSRIBJOOQZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N2O4S/c19-14-8-11(1-2-15(14)28-18(20,21)22)12-7-13(16(25)26)10-24(9-12)17(27)23-3-5-29-6-4-23/h1-2,8,12-13H,3-7,9-10H2,(H,25,26).
What are the key properties of 5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid?
5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 436.43 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 58116544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).