5-[2-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]-2-(trifluoromethyl)pyridine

C19H21F3N2O3S — CID 171907820

IUPAC5-[2-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]-2-(trifluoromethyl)pyridine
SMILESCOC1CCN(S(=O)(=O)c2cc(C)c(C)cc2-c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C19H21F3N2O3S/c1-12-8-16(14-4-5-18(23-10-14)19(20,21)22)17(9-13(12)2)28(25,26)24-7-6-15(11-24)27-3/h4-5,8-10,15H,6-7,11H2,1-3H3
InChIKeyIZJLGQWJWAHFAZ-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.79
Rot. Bonds4

About 5-[2-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]-2-(trifluoromethyl)pyridine

5-[2-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]-2-(trifluoromethyl)pyridine (PubChem CID 171907820) has the molecular formula C19H21F3N2O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is 5-[2-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-[2-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]-2-(trifluoromethyl)pyridine
PubChem CID171907820
Molecular FormulaC19H21F3N2O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Name5-[2-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]-2-(trifluoromethyl)pyridine
SMILESCOC1CCN(S(=O)(=O)c2cc(C)c(C)cc2-c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C19H21F3N2O3S/c1-12-8-16(14-4-5-18(23-10-14)19(20,21)22)17(9-13(12)2)28(25,26)24-7-6-15(11-24)27-3/h4-5,8-10,15H,6-7,11H2,1-3H3
InChIKeyIZJLGQWJWAHFAZ-UHFFFAOYSA-N
XLogP3.79
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 4796486
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CID 90681252
CID 90681252
CID 164634130
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CID 18754432
CID 18754432
CID 18754528
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CID 18754893
CID 18754893
CID 22745423
CID 22745423
CID 22746568
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CID 22747280
CID 22747280

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-[2-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]-2-(trifluoromethyl)pyridine (CID 171907820) is 5-[2-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-[2-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-[2-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]-2-(trifluoromethyl)pyridine is COC1CCN(S(=O)(=O)c2cc(C)c(C)cc2-c2ccc(C(F)(F)F)nc2)C1.
What is the InChIKey of 5-[2-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]-2-(trifluoromethyl)pyridine?
The InChIKey is IZJLGQWJWAHFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S/c1-12-8-16(14-4-5-18(23-10-14)19(20,21)22)17(9-13(12)2)28(25,26)24-7-6-15(11-24)27-3/h4-5,8-10,15H,6-7,11H2,1-3H3.
What are the key properties of 5-[2-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]-2-(trifluoromethyl)pyridine?
5-[2-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]-2-(trifluoromethyl)pyridine has a molecular weight of 414.45 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 171907820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).