4-[1-deuterio-1-(2-methylphenyl)ethyl]-2-[7-(trifluoromethyl)dibenzothiophen-4-yl]pyridine

C27H20F3NS — CID 165170853

IUPAC4-[1-deuterio-1-(2-methylphenyl)ethyl]-2-[7-(trifluoromethyl)dibenzothiophen-4-yl]pyridine
SMILES[2H]C(C)(c1ccnc(-c2cccc3c2sc2cc(C(F)(F)F)ccc23)c1)c1ccccc1C
InChIInChI=1S/C27H20F3NS/c1-16-6-3-4-7-20(16)17(2)18-12-13-31-24(14-18)23-9-5-8-22-21-11-10-19(27(28,29)30)15-25(21)32-26(22)23/h3-15,17H,1-2H3/i17D
InChIKeyXDRJNEMWAYVBMS-OKWSDYJOSA-N
MW448.53 g/mol
LogP8.60
Rot. Bonds3

About 4-[1-deuterio-1-(2-methylphenyl)ethyl]-2-[7-(trifluoromethyl)dibenzothiophen-4-yl]pyridine

4-[1-deuterio-1-(2-methylphenyl)ethyl]-2-[7-(trifluoromethyl)dibenzothiophen-4-yl]pyridine (PubChem CID 165170853) has the molecular formula C27H20F3NS and a molecular weight of 448.53 g/mol. Its IUPAC name is 4-[1-deuterio-1-(2-methylphenyl)ethyl]-2-[7-(trifluoromethyl)dibenzothiophen-4-yl]pyridine.

Molecular Properties

Compound Name4-[1-deuterio-1-(2-methylphenyl)ethyl]-2-[7-(trifluoromethyl)dibenzothiophen-4-yl]pyridine
PubChem CID165170853
Molecular FormulaC27H20F3NS
Molecular Weight448.53 g/mol
Exact Mass448.13
IUPAC Name4-[1-deuterio-1-(2-methylphenyl)ethyl]-2-[7-(trifluoromethyl)dibenzothiophen-4-yl]pyridine
SMILES[2H]C(C)(c1ccnc(-c2cccc3c2sc2cc(C(F)(F)F)ccc23)c1)c1ccccc1C
InChIInChI=1S/C27H20F3NS/c1-16-6-3-4-7-20(16)17(2)18-12-13-31-24(14-18)23-9-5-8-22-21-11-10-19(27(28,29)30)15-25(21)32-26(22)23/h3-15,17H,1-2H3/i17D
InChIKeyXDRJNEMWAYVBMS-OKWSDYJOSA-N
XLogP8.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-[7-(2,6-dimethylphenyl)dibenzothiophen-4-yl]pyridine
CID 165170725
4-(2-deuteriopropan-2-yl)-2-[7-(3-methylphenyl)dibenzothiophen-4-yl]pyridine
CID 165170640
4-(2-deuteriopropan-2-yl)-2-[7-(4-methylphenyl)dibenzothiophen-4-yl]pyridine
CID 165171093
4-(2-deuteriopropan-2-yl)-2-(1-methylnaphtho[1,2-b][1]benzothiol-10-yl)pyridine
CID 165170798
4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine
CID 165170907
[1-deuterio-1-[2-[7-(4-fluorophenyl)dibenzothiophen-4-yl]-4-pyridinyl]ethyl]-trimethylgermane
CID 165170727
trimethyl-[4-[6-(4-propan-2-yl-2-pyridinyl)dibenzothiophen-3-yl]phenyl]germane
CID 164832502
4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine
CID 165170846
4-(2-deuteriopropan-2-yl)-2-(1-methylnaphtho[2,1-b][1]benzothiol-6-yl)pyridine
CID 165170793
4-[(E)-2-deuteriopent-3-en-2-yl]-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine
CID 165170987
4-(1-cyclohexyl-1-deuterioethyl)-2-naphtho[2,3-b][1]benzothiol-4-ylpyridine
CID 165170629
[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzothiophen-4-yl]-trimethylgermane
CID 165170806

Frequently Asked Questions

What is the IUPAC name of 4-[1-deuterio-1-(2-methylphenyl)ethyl]-2-[7-(trifluoromethyl)dibenzothiophen-4-yl]pyridine?
The IUPAC name of 4-[1-deuterio-1-(2-methylphenyl)ethyl]-2-[7-(trifluoromethyl)dibenzothiophen-4-yl]pyridine (CID 165170853) is 4-[1-deuterio-1-(2-methylphenyl)ethyl]-2-[7-(trifluoromethyl)dibenzothiophen-4-yl]pyridine.
What is the SMILES notation for 4-[1-deuterio-1-(2-methylphenyl)ethyl]-2-[7-(trifluoromethyl)dibenzothiophen-4-yl]pyridine?
The canonical SMILES for 4-[1-deuterio-1-(2-methylphenyl)ethyl]-2-[7-(trifluoromethyl)dibenzothiophen-4-yl]pyridine is [2H]C(C)(c1ccnc(-c2cccc3c2sc2cc(C(F)(F)F)ccc23)c1)c1ccccc1C.
What is the InChIKey of 4-[1-deuterio-1-(2-methylphenyl)ethyl]-2-[7-(trifluoromethyl)dibenzothiophen-4-yl]pyridine?
The InChIKey is XDRJNEMWAYVBMS-OKWSDYJOSA-N. The full InChI is InChI=1S/C27H20F3NS/c1-16-6-3-4-7-20(16)17(2)18-12-13-31-24(14-18)23-9-5-8-22-21-11-10-19(27(28,29)30)15-25(21)32-26(22)23/h3-15,17H,1-2H3/i17D.
What are the key properties of 4-[1-deuterio-1-(2-methylphenyl)ethyl]-2-[7-(trifluoromethyl)dibenzothiophen-4-yl]pyridine?
4-[1-deuterio-1-(2-methylphenyl)ethyl]-2-[7-(trifluoromethyl)dibenzothiophen-4-yl]pyridine has a molecular weight of 448.53 g/mol, XLogP of 8.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-deuterio-1-(2-methylphenyl)ethyl]-2-[7-(trifluoromethyl)dibenzothiophen-4-yl]pyridine is sourced from PubChem (CID 165170853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).