1,1,1-trifluoro-2-[4-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]phenyl]propan-2-ol

C22H22F3N3O2S — CID 166813596

IUPAC1,1,1-trifluoro-2-[4-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]phenyl]propan-2-ol
SMILESCC(O)(c1ccc(-n2cc(-c3ccc(N4CCS(=O)CC4)cc3)cn2)cc1)C(F)(F)F
InChIInChI=1S/C22H22F3N3O2S/c1-21(29,22(23,24)25)18-4-8-20(9-5-18)28-15-17(14-26-28)16-2-6-19(7-3-16)27-10-12-31(30)13-11-27/h2-9,14-15,29H,10-13H2,1H3
InChIKeyFKRZNBMNKVNTRG-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.88
Rot. Bonds4

About 1,1,1-trifluoro-2-[4-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]phenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]phenyl]propan-2-ol (PubChem CID 166813596) has the molecular formula C22H22F3N3O2S and a molecular weight of 449.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]phenyl]propan-2-ol
PubChem CID166813596
Molecular FormulaC22H22F3N3O2S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name1,1,1-trifluoro-2-[4-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]phenyl]propan-2-ol
SMILESCC(O)(c1ccc(-n2cc(-c3ccc(N4CCS(=O)CC4)cc3)cn2)cc1)C(F)(F)F
InChIInChI=1S/C22H22F3N3O2S/c1-21(29,22(23,24)25)18-4-8-20(9-5-18)28-15-17(14-26-28)16-2-6-19(7-3-16)27-10-12-31(30)13-11-27/h2-9,14-15,29H,10-13H2,1H3
InChIKeyFKRZNBMNKVNTRG-UHFFFAOYSA-N
XLogP3.88
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]phenyl]propan-2-ol
CID 166813592
2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile
CID 144901331
4-[4-[1-(2-chlorophenyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144901388
4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144901301
2-methyl-2-[4-(1-phenylpyrazol-4-yl)phenyl]propanoic acid
CID 82039922
4-[4-[1-(3-fluorophenyl)pyrazol-4-yl]phenyl]thiomorpholine
CID 166813599
4-(4-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 3676782
1,1,1,3,3,3-hexafluoro-2-[4-(4-morpholin-4-ylphenyl)phenyl]propan-2-ol
CID 46173579
1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 23528246
4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
CID 55150925
1,4-bis(4-methylphenyl)pyrazole;methanamine
CID 153378123
2-[4-[4-[(4-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 70659765

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]phenyl]propan-2-ol (CID 166813596) is 1,1,1-trifluoro-2-[4-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]phenyl]propan-2-ol is CC(O)(c1ccc(-n2cc(-c3ccc(N4CCS(=O)CC4)cc3)cn2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]phenyl]propan-2-ol?
The InChIKey is FKRZNBMNKVNTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2S/c1-21(29,22(23,24)25)18-4-8-20(9-5-18)28-15-17(14-26-28)16-2-6-19(7-3-16)27-10-12-31(30)13-11-27/h2-9,14-15,29H,10-13H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-[4-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]phenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]phenyl]propan-2-ol has a molecular weight of 449.50 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 166813596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).