[3-[5-(2-ethoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone

C24H31F3N4O3S — CID 141382636

IUPAC[3-[5-(2-ethoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone
SMILESCCOCCc1cc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCSCC3)C2)n[nH]1
InChIInChI=1S/C24H31F3N4O3S/c1-2-33-10-7-20-14-22(29-28-20)19-13-18(17-3-5-21(6-4-17)34-24(25,26)27)15-31(16-19)23(32)30-8-11-35-12-9-30/h3-6,14,18-19H,2,7-13,15-16H2,1H3,(H,28,29)
InChIKeyOQTHCVAHQFSDPB-UHFFFAOYSA-N
MW512.60 g/mol
LogP4.63
Rot. Bonds7

About [3-[5-(2-ethoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone

[3-[5-(2-ethoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone (PubChem CID 141382636) has the molecular formula C24H31F3N4O3S and a molecular weight of 512.60 g/mol. Its IUPAC name is [3-[5-(2-ethoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[5-(2-ethoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone
PubChem CID141382636
Molecular FormulaC24H31F3N4O3S
Molecular Weight512.60 g/mol
Exact Mass512.21
IUPAC Name[3-[5-(2-ethoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone
SMILESCCOCCc1cc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCSCC3)C2)n[nH]1
InChIInChI=1S/C24H31F3N4O3S/c1-2-33-10-7-20-14-22(29-28-20)19-13-18(17-3-5-21(6-4-17)34-24(25,26)27)15-31(16-19)23(32)30-8-11-35-12-9-30/h3-6,14,18-19H,2,7-13,15-16H2,1H3,(H,28,29)
InChIKeyOQTHCVAHQFSDPB-UHFFFAOYSA-N
XLogP4.63
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241325
(4-hydroxypiperidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241330
(4-hydroxypiperidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241331
[3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241335
[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241336
[3-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 141241344
[3-(5-cyclobutyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241346
[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241352
[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241353
(3-hydroxypyrrolidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241354
[3-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241358
[3-[3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241362

Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-ethoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [3-[5-(2-ethoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone (CID 141382636) is [3-[5-(2-ethoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [3-[5-(2-ethoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [3-[5-(2-ethoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone is CCOCCc1cc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCSCC3)C2)n[nH]1.
What is the InChIKey of [3-[5-(2-ethoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is OQTHCVAHQFSDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O3S/c1-2-33-10-7-20-14-22(29-28-20)19-13-18(17-3-5-21(6-4-17)34-24(25,26)27)15-31(16-19)23(32)30-8-11-35-12-9-30/h3-6,14,18-19H,2,7-13,15-16H2,1H3,(H,28,29).
What are the key properties of [3-[5-(2-ethoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone?
[3-[5-(2-ethoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 512.60 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(2-ethoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 141382636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).