3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidin-1-yl]sulfonylcyclobutan-1-amine

C17H22F4N2O2S — CID 167968661

IUPAC3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidin-1-yl]sulfonylcyclobutan-1-amine
SMILESCC1(Cc2ccc(F)c(C(F)(F)F)c2)CCCN1S(=O)(=O)C1CC(N)C1
InChIInChI=1S/C17H22F4N2O2S/c1-16(10-11-3-4-15(18)14(7-11)17(19,20)21)5-2-6-23(16)26(24,25)13-8-12(22)9-13/h3-4,7,12-13H,2,5-6,8-10,22H2,1H3
InChIKeyIPWHPXYKIIOMQF-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.06
Rot. Bonds4

About 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidin-1-yl]sulfonylcyclobutan-1-amine

3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidin-1-yl]sulfonylcyclobutan-1-amine (PubChem CID 167968661) has the molecular formula C17H22F4N2O2S and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidin-1-yl]sulfonylcyclobutan-1-amine.

Molecular Properties

Compound Name3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidin-1-yl]sulfonylcyclobutan-1-amine
PubChem CID167968661
Molecular FormulaC17H22F4N2O2S
Molecular Weight394.43 g/mol
Exact Mass394.13
IUPAC Name3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidin-1-yl]sulfonylcyclobutan-1-amine
SMILESCC1(Cc2ccc(F)c(C(F)(F)F)c2)CCCN1S(=O)(=O)C1CC(N)C1
InChIInChI=1S/C17H22F4N2O2S/c1-16(10-11-3-4-15(18)14(7-11)17(19,20)21)5-2-6-23(16)26(24,25)13-8-12(22)9-13/h3-4,7,12-13H,2,5-6,8-10,22H2,1H3
InChIKeyIPWHPXYKIIOMQF-UHFFFAOYSA-N
XLogP3.06
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidin-1-yl]sulfonylcyclobutan-1-amine?
The IUPAC name of 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidin-1-yl]sulfonylcyclobutan-1-amine (CID 167968661) is 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidin-1-yl]sulfonylcyclobutan-1-amine.
What is the SMILES notation for 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidin-1-yl]sulfonylcyclobutan-1-amine?
The canonical SMILES for 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidin-1-yl]sulfonylcyclobutan-1-amine is CC1(Cc2ccc(F)c(C(F)(F)F)c2)CCCN1S(=O)(=O)C1CC(N)C1.
What is the InChIKey of 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidin-1-yl]sulfonylcyclobutan-1-amine?
The InChIKey is IPWHPXYKIIOMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4N2O2S/c1-16(10-11-3-4-15(18)14(7-11)17(19,20)21)5-2-6-23(16)26(24,25)13-8-12(22)9-13/h3-4,7,12-13H,2,5-6,8-10,22H2,1H3.
What are the key properties of 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidin-1-yl]sulfonylcyclobutan-1-amine?
3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidin-1-yl]sulfonylcyclobutan-1-amine has a molecular weight of 394.43 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidin-1-yl]sulfonylcyclobutan-1-amine is sourced from PubChem (CID 167968661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).