N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]methanesulfonamide

C17H22F4N2O2S — CID 155146311

IUPACN-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]methanesulfonamide
SMILESCN1CCC[C@H]1CN(C1(c2ccc(F)c(C(F)(F)F)c2)CC1)S(C)(=O)=O
InChIInChI=1S/C17H22F4N2O2S/c1-22-9-3-4-13(22)11-23(26(2,24)25)16(7-8-16)12-5-6-15(18)14(10-12)17(19,20)21/h5-6,10,13H,3-4,7-9,11H2,1-2H3/t13-/m0/s1
InChIKeyGFCSNOCIAMKTNY-ZDUSSCGKSA-N
MW394.43 g/mol
LogP3.19
Rot. Bonds5

About N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]methanesulfonamide

N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]methanesulfonamide (PubChem CID 155146311) has the molecular formula C17H22F4N2O2S and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]methanesulfonamide
PubChem CID155146311
Molecular FormulaC17H22F4N2O2S
Molecular Weight394.43 g/mol
Exact Mass394.13
IUPAC NameN-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]methanesulfonamide
SMILESCN1CCC[C@H]1CN(C1(c2ccc(F)c(C(F)(F)F)c2)CC1)S(C)(=O)=O
InChIInChI=1S/C17H22F4N2O2S/c1-22-9-3-4-13(22)11-23(26(2,24)25)16(7-8-16)12-5-6-15(18)14(10-12)17(19,20)21/h5-6,10,13H,3-4,7-9,11H2,1-2H3/t13-/m0/s1
InChIKeyGFCSNOCIAMKTNY-ZDUSSCGKSA-N
XLogP3.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]methanesulfonamide (CID 155146311) is N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]methanesulfonamide is CN1CCC[C@H]1CN(C1(c2ccc(F)c(C(F)(F)F)c2)CC1)S(C)(=O)=O.
What is the InChIKey of N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]methanesulfonamide?
The InChIKey is GFCSNOCIAMKTNY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22F4N2O2S/c1-22-9-3-4-13(22)11-23(26(2,24)25)16(7-8-16)12-5-6-15(18)14(10-12)17(19,20)21/h5-6,10,13H,3-4,7-9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]methanesulfonamide?
N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]methanesulfonamide has a molecular weight of 394.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 155146311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).