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

C23H29F3N4O3S — CID 141382660

IUPAC[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone
SMILESCOCCc1cc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCSCC3)C2)n[nH]1
InChIInChI=1S/C23H29F3N4O3S/c1-32-9-6-19-13-21(28-27-19)18-12-17(16-2-4-20(5-3-16)33-23(24,25)26)14-30(15-18)22(31)29-7-10-34-11-8-29/h2-5,13,17-18H,6-12,14-15H2,1H3,(H,27,28)
InChIKeyIOBTVCKCHGKGBT-UHFFFAOYSA-N
MW498.57 g/mol
LogP4.24
Rot. Bonds6

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

[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone (PubChem CID 141382660) has the molecular formula C23H29F3N4O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is [3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone
PubChem CID141382660
Molecular FormulaC23H29F3N4O3S
Molecular Weight498.57 g/mol
Exact Mass498.19
IUPAC Name[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone
SMILESCOCCc1cc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCSCC3)C2)n[nH]1
InChIInChI=1S/C23H29F3N4O3S/c1-32-9-6-19-13-21(28-27-19)18-12-17(16-2-4-20(5-3-16)33-23(24,25)26)14-30(15-18)22(31)29-7-10-34-11-8-29/h2-5,13,17-18H,6-12,14-15H2,1H3,(H,27,28)
InChIKeyIOBTVCKCHGKGBT-UHFFFAOYSA-N
XLogP4.24
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 71839632
CID 71839632
CID 141241325
CID 141241325
CID 141241330
CID 141241330
CID 141241331
CID 141241331
CID 141241335
CID 141241335
CID 141241336
CID 141241336
CID 141241344
CID 141241344
CID 141241346
CID 141241346
CID 141241352
CID 141241352
CID 141241353
CID 141241353
CID 141241354
CID 141241354
CID 141241358
CID 141241358

Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone (CID 141382660) is [3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone is COCCc1cc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCSCC3)C2)n[nH]1.
What is the InChIKey of [3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is IOBTVCKCHGKGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O3S/c1-32-9-6-19-13-21(28-27-19)18-12-17(16-2-4-20(5-3-16)33-23(24,25)26)14-30(15-18)22(31)29-7-10-34-11-8-29/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]-thiomorpholin-4-ylmethanone?
[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 498.57 g/mol, XLogP of 4.24, 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]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 141382660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).