[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone

C23H29F3N4O2S — CID 141402726

IUPAC[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone
SMILESCCOc1cc(C2CC(c3ccc(CC(F)(F)F)cc3)CN(C(=O)N3CCSCC3)C2)[nH]n1
InChIInChI=1S/C23H29F3N4O2S/c1-2-32-21-12-20(27-28-21)19-11-18(17-5-3-16(4-6-17)13-23(24,25)26)14-30(15-19)22(31)29-7-9-33-10-8-29/h3-6,12,18-19H,2,7-11,13-15H2,1H3,(H,27,28)
InChIKeyZTJHEDLUHLXLEB-UHFFFAOYSA-N
MW482.57 g/mol
LogP4.66
Rot. Bonds5

About [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone

[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone (PubChem CID 141402726) has the molecular formula C23H29F3N4O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone
PubChem CID141402726
Molecular FormulaC23H29F3N4O2S
Molecular Weight482.57 g/mol
Exact Mass482.20
IUPAC Name[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone
SMILESCCOc1cc(C2CC(c3ccc(CC(F)(F)F)cc3)CN(C(=O)N3CCSCC3)C2)[nH]n1
InChIInChI=1S/C23H29F3N4O2S/c1-2-32-21-12-20(27-28-21)19-11-18(17-5-3-16(4-6-17)13-23(24,25)26)14-30(15-19)22(31)29-7-9-33-10-8-29/h3-6,12,18-19H,2,7-11,13-15H2,1H3,(H,27,28)
InChIKeyZTJHEDLUHLXLEB-UHFFFAOYSA-N
XLogP4.66
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 141402680
(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
[3-(4-ethylphenyl)-5-(3-propan-2-yloxy-1H-pyrazol-5-yl)piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 141402706
[5-(4-ethylphenyl)-1-(thiomorpholine-4-carbonyl)piperidin-3-yl] hydrogen carbonate
CID 68762056
[3-[3-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241464
(1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone
CID 66890134
[3-[3-(2-aminopropan-2-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride
CID 141241347
(4-nitrophenyl) 3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
CID 141402674
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone
CID 58116477
[3-(3-amino-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141402692
(4-aminopiperidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone;hydrochloride
CID 141241587
1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241388

Frequently Asked Questions

What is the IUPAC name of [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone (CID 141402726) is [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone is CCOc1cc(C2CC(c3ccc(CC(F)(F)F)cc3)CN(C(=O)N3CCSCC3)C2)[nH]n1.
What is the InChIKey of [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is ZTJHEDLUHLXLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O2S/c1-2-32-21-12-20(27-28-21)19-11-18(17-5-3-16(4-6-17)13-23(24,25)26)14-30(15-19)22(31)29-7-9-33-10-8-29/h3-6,12,18-19H,2,7-11,13-15H2,1H3,(H,27,28).
What are the key properties of [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone?
[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 482.57 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 141402726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).