3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid

C22H23Cl2FN2O3 — CID 68561690

IUPAC3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C1CN(C(=O)O)CC1c1ccc(F)cc1
InChIInChI=1S/C22H23Cl2FN2O3/c1-22(2,14-8-15(23)10-16(24)9-14)20(28)26(3)19-12-27(21(29)30)11-18(19)13-4-6-17(25)7-5-13/h4-10,18-19H,11-12H2,1-3H3,(H,29,30)
InChIKeyHAWPMEVTCOXSAB-UHFFFAOYSA-N
MW453.34 g/mol
LogP5.01
Rot. Bonds4

About 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid

3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid (PubChem CID 68561690) has the molecular formula C22H23Cl2FN2O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
PubChem CID68561690
Molecular FormulaC22H23Cl2FN2O3
Molecular Weight453.34 g/mol
Exact Mass452.11
IUPAC Name3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C1CN(C(=O)O)CC1c1ccc(F)cc1
InChIInChI=1S/C22H23Cl2FN2O3/c1-22(2,14-8-15(23)10-16(24)9-14)20(28)26(3)19-12-27(21(29)30)11-18(19)13-4-6-17(25)7-5-13/h4-10,18-19H,11-12H2,1-3H3,(H,29,30)
InChIKeyHAWPMEVTCOXSAB-UHFFFAOYSA-N
XLogP5.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-amino-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797051
1-[1-(3,5-Dichlorophenyl)ethyl]-3-[4-(4-fluorophenyl)-1-methyl-4-piperidinyl]-2-pyrrolidinone
CID 11213901
2-(4-Chlorophenyl)-1-[3-(3-fluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 11717183
2-(2-Chloro-6-fluorophenyl)-1-[3-(3-chlorophenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
CID 19970052
2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 25057543
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3-chlorophenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
CID 53866683
4-[(R)-3-(3,5-Dichloro-4'-fluoro-biphenyl-4-ylmethyl)-2-oxo-pyrrolidin-1-yl]-piperidine-1-carboxylic acid methyl ester
CID 57647082
4-[(R)-3-(3,5-Dichloro-4'-fluoro-biphenyl-4-ylmethyl)-2-oxo-pyrrolidin-1-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 57647089
N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
CID 58009169
N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N,2-dimethylpropanamide
CID 58009193
N-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
CID 58009292
N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
CID 58009321

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid (CID 68561690) is 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid is CN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C1CN(C(=O)O)CC1c1ccc(F)cc1.
What is the InChIKey of 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is HAWPMEVTCOXSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN2O3/c1-22(2,14-8-15(23)10-16(24)9-14)20(28)26(3)19-12-27(21(29)30)11-18(19)13-4-6-17(25)7-5-13/h4-10,18-19H,11-12H2,1-3H3,(H,29,30).
What are the key properties of 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 453.34 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68561690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).