6-methyl-N-methylsulfonyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide

C19H21F3N4O4S — CID 162652957

IUPAC6-methyl-N-methylsulfonyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NS(C)(=O)=O)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C19H21F3N4O4S/c1-12-9-15(17(27)25-31(2,28)29)24-18(23-12)26-8-7-13(10-26)11-30-16-6-4-3-5-14(16)19(20,21)22/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,25,27)
InChIKeyDBIWVUQOUFOQDI-UHFFFAOYSA-N
MW458.46 g/mol
LogP2.40
Rot. Bonds6

About 6-methyl-N-methylsulfonyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide

6-methyl-N-methylsulfonyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 162652957) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is 6-methyl-N-methylsulfonyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-methyl-N-methylsulfonyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
PubChem CID162652957
Molecular FormulaC19H21F3N4O4S
Molecular Weight458.46 g/mol
Exact Mass458.12
IUPAC Name6-methyl-N-methylsulfonyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NS(C)(=O)=O)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C19H21F3N4O4S/c1-12-9-15(17(27)25-31(2,28)29)24-18(23-12)26-8-7-13(10-26)11-30-16-6-4-3-5-14(16)19(20,21)22/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,25,27)
InChIKeyDBIWVUQOUFOQDI-UHFFFAOYSA-N
XLogP2.40
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-methylsulfonyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-methyl-N-methylsulfonyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide (CID 162652957) is 6-methyl-N-methylsulfonyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-methyl-N-methylsulfonyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-methyl-N-methylsulfonyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide is Cc1cc(C(=O)NS(C)(=O)=O)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of 6-methyl-N-methylsulfonyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is DBIWVUQOUFOQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O4S/c1-12-9-15(17(27)25-31(2,28)29)24-18(23-12)26-8-7-13(10-26)11-30-16-6-4-3-5-14(16)19(20,21)22/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,25,27).
What are the key properties of 6-methyl-N-methylsulfonyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide?
6-methyl-N-methylsulfonyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 458.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-methylsulfonyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 162652957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).