(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl chloride

C22H22Cl3FN2O2 — CID 59840127

IUPAC(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl chloride
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CN(C(=O)Cl)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H22Cl3FN2O2/c1-22(2,14-8-15(23)10-16(24)9-14)20(29)27(3)19-12-28(21(25)30)11-18(19)13-4-6-17(26)7-5-13/h4-10,18-19H,11-12H2,1-3H3/t18-,19+/m0/s1
InChIKeyAMPJDVDPMDTRCZ-RBUKOAKNSA-N
MW471.79 g/mol
LogP5.70
Rot. Bonds4

About (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl chloride

(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl chloride (PubChem CID 59840127) has the molecular formula C22H22Cl3FN2O2 and a molecular weight of 471.79 g/mol. Its IUPAC name is (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl chloride.

Molecular Properties

Compound Name(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl chloride
PubChem CID59840127
Molecular FormulaC22H22Cl3FN2O2
Molecular Weight471.79 g/mol
Exact Mass470.07
IUPAC Name(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl chloride
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CN(C(=O)Cl)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H22Cl3FN2O2/c1-22(2,14-8-15(23)10-16(24)9-14)20(29)27(3)19-12-28(21(25)30)11-18(19)13-4-6-17(26)7-5-13/h4-10,18-19H,11-12H2,1-3H3/t18-,19+/m0/s1
InChIKeyAMPJDVDPMDTRCZ-RBUKOAKNSA-N
XLogP5.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.79
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[1-(4-Chlorophenyl)cyclopropyl]-[3-(3-chlorophenyl)pyrrolidin-1-yl]methanone
CID 11667635
2-(3-Chloro-phenyl)-N-methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-acetamide
CID 15130808
(4R,5S)-5-(3-Chloro-benzyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44398131
2-(2,6-dichlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 46878012
2-(3-chlorophenyl)-N-methyl-3-phenyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]cycloprop-2-ene-1-carboxamide
CID 44331290
N-[1-(3,5-dichlorophenyl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide
CID 10320863
2-(3-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 46878003
2-(3-chlorophenyl)-N-methyl-3-phenyl-N-(2-pyrrolidin-1-ylcyclohexyl)cycloprop-2-ene-1-carboxamide
CID 44214374
2-(2-chloro-4-fluorophenyl)-N-methyl-N-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]acetamide
CID 100067347
(3-chloro-4-fluorophenyl)-[(4S)-4-[(dimethylamino)methyl]-2-azaspiro[4.5]decan-2-yl]methanone
CID 164641784
1-[(3,5-Dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one
CID 11169574
1-[1-(3,5-Dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)-4-piperidinyl]-2-pyrrolidinone
CID 11180390

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl chloride?
The IUPAC name of (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl chloride (CID 59840127) is (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl chloride.
What is the SMILES notation for (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl chloride?
The canonical SMILES for (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl chloride is CN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CN(C(=O)Cl)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl chloride?
The InChIKey is AMPJDVDPMDTRCZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H22Cl3FN2O2/c1-22(2,14-8-15(23)10-16(24)9-14)20(29)27(3)19-12-28(21(25)30)11-18(19)13-4-6-17(26)7-5-13/h4-10,18-19H,11-12H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl chloride?
(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl chloride has a molecular weight of 471.79 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl chloride is sourced from PubChem (CID 59840127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).