2,6-dimethyl-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid

C16H16F3NO5S — CID 19856712

IUPAC2,6-dimethyl-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(OC(F)(F)F)c2)C(S(C)(=O)=O)=C(C)N1
InChIInChI=1S/C16H16F3NO5S/c1-8-12(15(21)22)13(14(9(2)20-8)26(3,23)24)10-5-4-6-11(7-10)25-16(17,18)19/h4-7,13,20H,1-3H3,(H,21,22)
InChIKeyZFEKLRWBTAWVLG-UHFFFAOYSA-N
MW391.37 g/mol
LogP2.91
Rot. Bonds4

About 2,6-dimethyl-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid

2,6-dimethyl-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 19856712) has the molecular formula C16H16F3NO5S and a molecular weight of 391.37 g/mol. Its IUPAC name is 2,6-dimethyl-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID19856712
Molecular FormulaC16H16F3NO5S
Molecular Weight391.37 g/mol
Exact Mass391.07
IUPAC Name2,6-dimethyl-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(OC(F)(F)F)c2)C(S(C)(=O)=O)=C(C)N1
InChIInChI=1S/C16H16F3NO5S/c1-8-12(15(21)22)13(14(9(2)20-8)26(3,23)24)10-5-4-6-11(7-10)25-16(17,18)19/h4-7,13,20H,1-3H3,(H,21,22)
InChIKeyZFEKLRWBTAWVLG-UHFFFAOYSA-N
XLogP2.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2,6-dimethyl-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid (CID 19856712) is 2,6-dimethyl-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(OC(F)(F)F)c2)C(S(C)(=O)=O)=C(C)N1.
What is the InChIKey of 2,6-dimethyl-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is ZFEKLRWBTAWVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO5S/c1-8-12(15(21)22)13(14(9(2)20-8)26(3,23)24)10-5-4-6-11(7-10)25-16(17,18)19/h4-7,13,20H,1-3H3,(H,21,22).
What are the key properties of 2,6-dimethyl-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
2,6-dimethyl-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 391.37 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 19856712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).