methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

C17H18F3NO4S — CID 21442898

IUPACmethyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(S(C)(=O)=O)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H18F3NO4S/c1-9-13(16(22)25-3)14(15(10(2)21-9)26(4,23)24)11-7-5-6-8-12(11)17(18,19)20/h5-8,14,21H,1-4H3
InChIKeyDDKHZQQGMOOSPP-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.12
Rot. Bonds3

About methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 21442898) has the molecular formula C17H18F3NO4S and a molecular weight of 389.40 g/mol. Its IUPAC name is methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
PubChem CID21442898
Molecular FormulaC17H18F3NO4S
Molecular Weight389.40 g/mol
Exact Mass389.09
IUPAC Namemethyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(S(C)(=O)=O)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H18F3NO4S/c1-9-13(16(22)25-3)14(15(10(2)21-9)26(4,23)24)11-7-5-6-8-12(11)17(18,19)20/h5-8,14,21H,1-4H3
InChIKeyDDKHZQQGMOOSPP-UHFFFAOYSA-N
XLogP3.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (CID 21442898) is methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(S(C)(=O)=O)C1c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The InChIKey is DDKHZQQGMOOSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4S/c1-9-13(16(22)25-3)14(15(10(2)21-9)26(4,23)24)11-7-5-6-8-12(11)17(18,19)20/h5-8,14,21H,1-4H3.
What are the key properties of methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 389.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 21442898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).