4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid

C25H21Cl3F2N2O2 — CID 123749779

IUPAC4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid
SMILESCC1N(Cc2ccccc2Cl)C(C(=O)O)C(c2cccc(Cl)c2F)C1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C25H21Cl3F2N2O2/c1-13-25(31,17-10-9-15(26)11-20(17)29)21(16-6-4-8-19(28)22(16)30)23(24(33)34)32(13)12-14-5-2-3-7-18(14)27/h2-11,13,21,23H,12,31H2,1H3,(H,33,34)
InChIKeyZWAXLIPKMSDSIN-UHFFFAOYSA-N
MW525.81 g/mol
LogP6.22
Rot. Bonds5

About 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid

4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid (PubChem CID 123749779) has the molecular formula C25H21Cl3F2N2O2 and a molecular weight of 525.81 g/mol. Its IUPAC name is 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid
PubChem CID123749779
Molecular FormulaC25H21Cl3F2N2O2
Molecular Weight525.81 g/mol
Exact Mass524.06
IUPAC Name4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid
SMILESCC1N(Cc2ccccc2Cl)C(C(=O)O)C(c2cccc(Cl)c2F)C1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C25H21Cl3F2N2O2/c1-13-25(31,17-10-9-15(26)11-20(17)29)21(16-6-4-8-19(28)22(16)30)23(24(33)34)32(13)12-14-5-2-3-7-18(14)27/h2-11,13,21,23H,12,31H2,1H3,(H,33,34)
InChIKeyZWAXLIPKMSDSIN-UHFFFAOYSA-N
XLogP6.22
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.81
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid
CID 123563538
4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 123354913
4-[(5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1,3-dioxo-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzoic acid
CID 66807210
(5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one
CID 129059308
tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxylate
CID 58046952
6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one
CID 90851226
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 67296966
tert-butyl (3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
CID 66666402
(2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 56603305
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
(1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide
CID 163711759

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid (CID 123749779) is 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid is CC1N(Cc2ccccc2Cl)C(C(=O)O)C(c2cccc(Cl)c2F)C1(N)c1ccc(Cl)cc1F.
What is the InChIKey of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ZWAXLIPKMSDSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl3F2N2O2/c1-13-25(31,17-10-9-15(26)11-20(17)29)21(16-6-4-8-19(28)22(16)30)23(24(33)34)32(13)12-14-5-2-3-7-18(14)27/h2-11,13,21,23H,12,31H2,1H3,(H,33,34).
What are the key properties of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid?
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid has a molecular weight of 525.81 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123749779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).