1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone

C20H22ClFN2OS — CID 120806359

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone
SMILESCC1(CN)CCN(C(=O)C(Sc2ccc(F)c(Cl)c2)c2ccccc2)C1
InChIInChI=1S/C20H22ClFN2OS/c1-20(12-23)9-10-24(13-20)19(25)18(14-5-3-2-4-6-14)26-15-7-8-17(22)16(21)11-15/h2-8,11,18H,9-10,12-13,23H2,1H3
InChIKeyIEHIBKDQEDJFDY-UHFFFAOYSA-N
MW392.93 g/mol
LogP4.51
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone (PubChem CID 120806359) has the molecular formula C20H22ClFN2OS and a molecular weight of 392.93 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone
PubChem CID120806359
Molecular FormulaC20H22ClFN2OS
Molecular Weight392.93 g/mol
Exact Mass392.11
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone
SMILESCC1(CN)CCN(C(=O)C(Sc2ccc(F)c(Cl)c2)c2ccccc2)C1
InChIInChI=1S/C20H22ClFN2OS/c1-20(12-23)9-10-24(13-20)19(25)18(14-5-3-2-4-6-14)26-15-7-8-17(22)16(21)11-15/h2-8,11,18H,9-10,12-13,23H2,1H3
InChIKeyIEHIBKDQEDJFDY-UHFFFAOYSA-N
XLogP4.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 120808146
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chlorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 120806362
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119484677
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenyl)sulfanyl-2-phenylethanone
CID 120819947
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 120808017
3-fluoro-1-(2-phenyl-2-phenylsulfanylacetyl)pyrrolidine-3-carboxylic acid
CID 119258661
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone;dihydrochloride
CID 120808886
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 120807569
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylpropan-1-one
CID 120809709
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
CID 120808959
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 120804377
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride
CID 120808790

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone (CID 120806359) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone is CC1(CN)CCN(C(=O)C(Sc2ccc(F)c(Cl)c2)c2ccccc2)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone?
The InChIKey is IEHIBKDQEDJFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2OS/c1-20(12-23)9-10-24(13-20)19(25)18(14-5-3-2-4-6-14)26-15-7-8-17(22)16(21)11-15/h2-8,11,18H,9-10,12-13,23H2,1H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone has a molecular weight of 392.93 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone is sourced from PubChem (CID 120806359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).