2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide

C22H25Cl2FN2O — CID 121357537

IUPAC2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCC(C)(F)C1)c1ccccc1
InChIInChI=1S/C22H25Cl2FN2O/c1-22(25)10-11-27(15-22)14-20(17-6-4-3-5-7-17)26(2)21(28)13-16-8-9-18(23)19(24)12-16/h3-9,12,20H,10-11,13-15H2,1-2H3/t20-,22?/m1/s1
InChIKeySXCDIHYOBXCIAO-PSDZMVHGSA-N
MW423.36 g/mol
LogP5.17
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide

2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide (PubChem CID 121357537) has the molecular formula C22H25Cl2FN2O and a molecular weight of 423.36 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
PubChem CID121357537
Molecular FormulaC22H25Cl2FN2O
Molecular Weight423.36 g/mol
Exact Mass422.13
IUPAC Name2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCC(C)(F)C1)c1ccccc1
InChIInChI=1S/C22H25Cl2FN2O/c1-22(25)10-11-27(15-22)14-20(17-6-4-3-5-7-17)26(2)21(28)13-16-8-9-18(23)19(24)12-16/h3-9,12,20H,10-11,13-15H2,1-2H3/t20-,22?/m1/s1
InChIKeySXCDIHYOBXCIAO-PSDZMVHGSA-N
XLogP5.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.36
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 123194811
N-[(1S)-2-amino-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 121348065
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate
CID 121348107
2-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride
CID 162306507
N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 121348073
2-(3,4-dichlorophenyl)-N-hydroxy-N-(1-phenyl-2-piperidin-1-ylethyl)acetamide
CID 18938999
2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid
CID 159839139
2-(3,4-dimethylphenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 138739466
2-(3,4-dichlorophenyl)-N-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane
CID 142136685
benzyl N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate;2-(3,4-dichlorophenyl)-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide;(1S)-2-(3,3-difluoropyrrolidin-1-yl)-N-methyl-1-phenylethanamine;(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid;hydrochloride
CID 159524520
ethane;N-methyl-2-phenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 91275660
2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane
CID 160603620

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide (CID 121357537) is 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCC(C)(F)C1)c1ccccc1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The InChIKey is SXCDIHYOBXCIAO-PSDZMVHGSA-N. The full InChI is InChI=1S/C22H25Cl2FN2O/c1-22(25)10-11-27(15-22)14-20(17-6-4-3-5-7-17)26(2)21(28)13-16-8-9-18(23)19(24)12-16/h3-9,12,20H,10-11,13-15H2,1-2H3/t20-,22?/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide has a molecular weight of 423.36 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 121357537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).