methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylate

C28H34F5NO2S — CID 22668823

IUPACmethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(SCc2ccc3c(c2)C(C)(C)CCC3(C)C)c1CC(C)C
InChIInChI=1S/C28H34F5NO2S/c1-15(2)12-17-20(25(35)36-7)21(24(29)30)34-23(28(31,32)33)22(17)37-14-16-8-9-18-19(13-16)27(5,6)11-10-26(18,3)4/h8-9,13,15,24H,10-12,14H2,1-7H3
InChIKeyKUGUPFJJVBLQFG-UHFFFAOYSA-N
MW543.64 g/mol
LogP8.66
Rot. Bonds7

About methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 22668823) has the molecular formula C28H34F5NO2S and a molecular weight of 543.64 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID22668823
Molecular FormulaC28H34F5NO2S
Molecular Weight543.64 g/mol
Exact Mass543.22
IUPAC Namemethyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(SCc2ccc3c(c2)C(C)(C)CCC3(C)C)c1CC(C)C
InChIInChI=1S/C28H34F5NO2S/c1-15(2)12-17-20(25(35)36-7)21(24(29)30)34-23(28(31,32)33)22(17)37-14-16-8-9-18-19(13-16)27(5,6)11-10-26(18,3)4/h8-9,13,15,24H,10-12,14H2,1-7H3
InChIKeyKUGUPFJJVBLQFG-UHFFFAOYSA-N
XLogP8.66
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylate (CID 22668823) is methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(SCc2ccc3c(c2)C(C)(C)CCC3(C)C)c1CC(C)C.
What is the InChIKey of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is KUGUPFJJVBLQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F5NO2S/c1-15(2)12-17-20(25(35)36-7)21(24(29)30)34-23(28(31,32)33)22(17)37-14-16-8-9-18-19(13-16)27(5,6)11-10-26(18,3)4/h8-9,13,15,24H,10-12,14H2,1-7H3.
What are the key properties of methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 543.64 g/mol, XLogP of 8.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylsulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 22668823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).