4-[[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]methyl]cyclohexan-1-ol

C26H27F4NOS — CID 3056863

IUPAC4-[[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]methyl]cyclohexan-1-ol
SMILESOC1CCC(CN2CCC(=C3c4ccc(F)cc4Sc4ccc(C(F)(F)F)cc43)CC2)CC1
InChIInChI=1S/C26H27F4NOS/c27-19-4-7-21-24(14-19)33-23-8-3-18(26(28,29)30)13-22(23)25(21)17-9-11-31(12-10-17)15-16-1-5-20(32)6-2-16/h3-4,7-8,13-14,16,20,32H,1-2,5-6,9-12,15H2
InChIKeyYLOAWENHAHWVJT-UHFFFAOYSA-N
MW477.57 g/mol
LogP6.76
Rot. Bonds2

About 4-[[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]methyl]cyclohexan-1-ol

4-[[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]methyl]cyclohexan-1-ol (PubChem CID 3056863) has the molecular formula C26H27F4NOS and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]methyl]cyclohexan-1-ol
PubChem CID3056863
Molecular FormulaC26H27F4NOS
Molecular Weight477.57 g/mol
Exact Mass477.17
IUPAC Name4-[[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]methyl]cyclohexan-1-ol
SMILESOC1CCC(CN2CCC(=C3c4ccc(F)cc4Sc4ccc(C(F)(F)F)cc43)CC2)CC1
InChIInChI=1S/C26H27F4NOS/c27-19-4-7-21-24(14-19)33-23-8-3-18(26(28,29)30)13-22(23)25(21)17-9-11-31(12-10-17)15-16-1-5-20(32)6-2-16/h3-4,7-8,13-14,16,20,32H,1-2,5-6,9-12,15H2
InChIKeyYLOAWENHAHWVJT-UHFFFAOYSA-N
XLogP6.76
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]methyl]cyclohexan-1-ol (CID 3056863) is 4-[[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]methyl]cyclohexan-1-ol is OC1CCC(CN2CCC(=C3c4ccc(F)cc4Sc4ccc(C(F)(F)F)cc43)CC2)CC1.
What is the InChIKey of 4-[[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]methyl]cyclohexan-1-ol?
The InChIKey is YLOAWENHAHWVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4NOS/c27-19-4-7-21-24(14-19)33-23-8-3-18(26(28,29)30)13-22(23)25(21)17-9-11-31(12-10-17)15-16-1-5-20(32)6-2-16/h3-4,7-8,13-14,16,20,32H,1-2,5-6,9-12,15H2.
What are the key properties of 4-[[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]methyl]cyclohexan-1-ol?
4-[[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]methyl]cyclohexan-1-ol has a molecular weight of 477.57 g/mol, XLogP of 6.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]methyl]cyclohexan-1-ol is sourced from PubChem (CID 3056863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).