(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

C22H26F4N4O4S — CID 141402711

IUPAC(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
SMILESCCOc1cc(C2CC(c3ccc(C(F)(F)F)c(F)c3)CN(C(=O)N3CCS(=O)(=O)CC3)C2)[nH]n1
InChIInChI=1S/C22H26F4N4O4S/c1-2-34-20-11-19(27-28-20)16-9-15(14-3-4-17(18(23)10-14)22(24,25)26)12-30(13-16)21(31)29-5-7-35(32,33)8-6-29/h3-4,10-11,15-16H,2,5-9,12-13H2,1H3,(H,27,28)
InChIKeyDELASBJGHVKDIU-UHFFFAOYSA-N
MW518.53 g/mol
LogP3.39
Rot. Bonds4

About (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

(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 (PubChem CID 141402711) has the molecular formula C22H26F4N4O4S and a molecular weight of 518.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID141402711
Molecular FormulaC22H26F4N4O4S
Molecular Weight518.53 g/mol
Exact Mass518.16
IUPAC Name(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
SMILESCCOc1cc(C2CC(c3ccc(C(F)(F)F)c(F)c3)CN(C(=O)N3CCS(=O)(=O)CC3)C2)[nH]n1
InChIInChI=1S/C22H26F4N4O4S/c1-2-34-20-11-19(27-28-20)16-9-15(14-3-4-17(18(23)10-14)22(24,25)26)12-30(13-16)21(31)29-5-7-35(32,33)8-6-29/h3-4,10-11,15-16H,2,5-9,12-13H2,1H3,(H,27,28)
InChIKeyDELASBJGHVKDIU-UHFFFAOYSA-N
XLogP3.39
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc(C2CC(c3ccc(C(F)(F)F)c(F)c3)CN(C(=O)N3CCS(=O)(=O)CC3)C2)[nH]n1.
What is the InChIKey of (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?
The InChIKey is DELASBJGHVKDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N4O4S/c1-2-34-20-11-19(27-28-20)16-9-15(14-3-4-17(18(23)10-14)22(24,25)26)12-30(13-16)21(31)29-5-7-35(32,33)8-6-29/h3-4,10-11,15-16H,2,5-9,12-13H2,1H3,(H,27,28).
What are the key properties of (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?
(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 has a molecular weight of 518.53 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 141402711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).