[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate

C18H20F4N2O4S — CID 68762888

IUPAC[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate
SMILESO=C(O)OC1CC(c2ccc(C(F)(F)F)c(F)c2)CN(C(=O)N2CCSCC2)C1
InChIInChI=1S/C18H20F4N2O4S/c19-15-8-11(1-2-14(15)18(20,21)22)12-7-13(28-17(26)27)10-24(9-12)16(25)23-3-5-29-6-4-23/h1-2,8,12-13H,3-7,9-10H2,(H,26,27)
InChIKeyYCEHMMKBVVPCAG-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.87
Rot. Bonds2

About [5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate

[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate (PubChem CID 68762888) has the molecular formula C18H20F4N2O4S and a molecular weight of 436.43 g/mol. Its IUPAC name is [5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate
PubChem CID68762888
Molecular FormulaC18H20F4N2O4S
Molecular Weight436.43 g/mol
Exact Mass436.11
IUPAC Name[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate
SMILESO=C(O)OC1CC(c2ccc(C(F)(F)F)c(F)c2)CN(C(=O)N2CCSCC2)C1
InChIInChI=1S/C18H20F4N2O4S/c19-15-8-11(1-2-14(15)18(20,21)22)12-7-13(28-17(26)27)10-24(9-12)16(25)23-3-5-29-6-4-23/h1-2,8,12-13H,3-7,9-10H2,(H,26,27)
InChIKeyYCEHMMKBVVPCAG-UHFFFAOYSA-N
XLogP3.87
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(4-ethylphenyl)-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate
CID 68762056
5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid
CID 58116544
[1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate
CID 67084196
[1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethyl)phenyl]piperidin-3-yl] hydrogen carbonate
CID 67084250
1-(thiomorpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxylic acid
CID 58116581
[5-(3,4-dimethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate
CID 67084237
5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid
CID 58116564
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 141402711
methyl [5-[3-methyl-4-(trifluoromethoxy)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl] carbonate
CID 67084217
[5-chloro-2-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
CID 146035488
[1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethoxy)phenyl]piperidin-3-yl] methyl carbonate
CID 67084302
[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone
CID 141402726

Frequently Asked Questions

What is the IUPAC name of [5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate?
The IUPAC name of [5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate (CID 68762888) is [5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate.
What is the SMILES notation for [5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate?
The canonical SMILES for [5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate is O=C(O)OC1CC(c2ccc(C(F)(F)F)c(F)c2)CN(C(=O)N2CCSCC2)C1.
What is the InChIKey of [5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate?
The InChIKey is YCEHMMKBVVPCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N2O4S/c19-15-8-11(1-2-14(15)18(20,21)22)12-7-13(28-17(26)27)10-24(9-12)16(25)23-3-5-29-6-4-23/h1-2,8,12-13H,3-7,9-10H2,(H,26,27).
What are the key properties of [5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate?
[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate has a molecular weight of 436.43 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 68762888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).