[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone

C23H29F3N4O4S — CID 141382635

IUPAC[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESCOCCc1cc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCS(=O)CC3)C2)n[nH]1
InChIInChI=1S/C23H29F3N4O4S/c1-33-9-6-19-13-21(28-27-19)18-12-17(16-2-4-20(5-3-16)34-23(24,25)26)14-30(15-18)22(31)29-7-10-35(32)11-8-29/h2-5,13,17-18H,6-12,14-15H2,1H3,(H,27,28)
InChIKeyGRTUPKQQKZWCLN-UHFFFAOYSA-N
MW514.57 g/mol
LogP3.25
Rot. Bonds6

About [3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone

[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone (PubChem CID 141382635) has the molecular formula C23H29F3N4O4S and a molecular weight of 514.57 g/mol. Its IUPAC name is [3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
PubChem CID141382635
Molecular FormulaC23H29F3N4O4S
Molecular Weight514.57 g/mol
Exact Mass514.19
IUPAC Name[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESCOCCc1cc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCS(=O)CC3)C2)n[nH]1
InChIInChI=1S/C23H29F3N4O4S/c1-33-9-6-19-13-21(28-27-19)18-12-17(16-2-4-20(5-3-16)34-23(24,25)26)14-30(15-18)22(31)29-7-10-35(32)11-8-29/h2-5,13,17-18H,6-12,14-15H2,1H3,(H,27,28)
InChIKeyGRTUPKQQKZWCLN-UHFFFAOYSA-N
XLogP3.25
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241403
[3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241481
(4-hydroxypiperidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241513
[3-[4-(difluoromethoxy)phenyl]-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 141382658
(4-hydroxypiperidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241331
(3-hydroxypyrrolidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241354
[3-(3,4-dimethylphenyl)-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 141241434
[3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002723
1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241388
[3-(4-ethylphenyl)-5-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 58116520
1-[3-[1-(methoxymethyl)imidazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 174621638
(4-aminopiperidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone;hydrochloride
CID 141241587

Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone (CID 141382635) is [3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone is COCCc1cc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCS(=O)CC3)C2)n[nH]1.
What is the InChIKey of [3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is GRTUPKQQKZWCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O4S/c1-33-9-6-19-13-21(28-27-19)18-12-17(16-2-4-20(5-3-16)34-23(24,25)26)14-30(15-18)22(31)29-7-10-35(32)11-8-29/h2-5,13,17-18H,6-12,14-15H2,1H3,(H,27,28).
What are the key properties of [3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 514.57 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 141382635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).