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

C18H21F3N2O4S — CID 58116581

IUPAC1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(OC(F)(F)F)cc2)CN(C(=O)N2CCSCC2)C1
InChIInChI=1S/C18H21F3N2O4S/c19-18(20,21)27-15-3-1-12(2-4-15)13-9-14(16(24)25)11-23(10-13)17(26)22-5-7-28-8-6-22/h1-4,13-14H,5-11H2,(H,24,25)
InChIKeyLKJAMPUMAXCOAN-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.24
Rot. Bonds3

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

1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid (PubChem CID 58116581) has the molecular formula C18H21F3N2O4S and a molecular weight of 418.44 g/mol. Its IUPAC name is 1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid
PubChem CID58116581
Molecular FormulaC18H21F3N2O4S
Molecular Weight418.44 g/mol
Exact Mass418.12
IUPAC Name1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(OC(F)(F)F)cc2)CN(C(=O)N2CCSCC2)C1
InChIInChI=1S/C18H21F3N2O4S/c19-18(20,21)27-15-3-1-12(2-4-15)13-9-14(16(24)25)11-23(10-13)17(26)22-5-7-28-8-6-22/h1-4,13-14H,5-11H2,(H,24,25)
InChIKeyLKJAMPUMAXCOAN-UHFFFAOYSA-N
XLogP3.24
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid
CID 58116544
1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 58002402
1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid
CID 58002193
5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid
CID 58116564
1-(morpholine-4-carbonyl)-N-(2-oxopropyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 160589844
5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid
CID 58116579
methyl N-ethenyl-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboximidate
CID 143810918
[5-(4-ethylphenyl)-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate
CID 68762056
1-(3-methoxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 58002503
[3-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002279
[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate
CID 68762888
[3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002723

Frequently Asked Questions

What is the IUPAC name of 1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid (CID 58116581) is 1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid is O=C(O)C1CC(c2ccc(OC(F)(F)F)cc2)CN(C(=O)N2CCSCC2)C1.
What is the InChIKey of 1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid?
The InChIKey is LKJAMPUMAXCOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O4S/c19-18(20,21)27-15-3-1-12(2-4-15)13-9-14(16(24)25)11-23(10-13)17(26)22-5-7-28-8-6-22/h1-4,13-14H,5-11H2,(H,24,25).
What are the key properties of 1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid?
1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid has a molecular weight of 418.44 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 58116581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).