N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide

C21H25F3N2O3S — CID 67840205

IUPACN-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCN(C(CN1CCC(O)C1)c1ccccc1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H25F3N2O3S/c1-25(30(28,29)15-16-7-9-18(10-8-16)21(22,23)24)20(17-5-3-2-4-6-17)14-26-12-11-19(27)13-26/h2-10,19-20,27H,11-15H2,1H3
InChIKeyIXCSCUUFOSWJEN-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.27
Rot. Bonds7

About N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide

N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 67840205) has the molecular formula C21H25F3N2O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID67840205
Molecular FormulaC21H25F3N2O3S
Molecular Weight442.50 g/mol
Exact Mass442.15
IUPAC NameN-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCN(C(CN1CCC(O)C1)c1ccccc1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H25F3N2O3S/c1-25(30(28,29)15-16-7-9-18(10-8-16)21(22,23)24)20(17-5-3-2-4-6-17)14-26-12-11-19(27)13-26/h2-10,19-20,27H,11-15H2,1H3
InChIKeyIXCSCUUFOSWJEN-UHFFFAOYSA-N
XLogP3.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide (CID 67840205) is N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide is CN(C(CN1CCC(O)C1)c1ccccc1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is IXCSCUUFOSWJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O3S/c1-25(30(28,29)15-16-7-9-18(10-8-16)21(22,23)24)20(17-5-3-2-4-6-17)14-26-12-11-19(27)13-26/h2-10,19-20,27H,11-15H2,1H3.
What are the key properties of N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 442.50 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 67840205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).