4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid

C30H28Cl2F5N3O3 — CID 123891203

IUPAC4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)CC1NC(C(=O)Nc2ccc(C(=O)O)c(C(F)(F)F)c2)C(c2cccc(Cl)c2F)C1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H28Cl2F5N3O3/c1-28(2,3)13-22-29(38,18-10-7-14(31)11-21(18)33)23(17-5-4-6-20(32)24(17)34)25(40-22)26(41)39-15-8-9-16(27(42)43)19(12-15)30(35,36)37/h4-12,22-23,25,40H,13,38H2,1-3H3,(H,39,41)(H,42,43)
InChIKeyMYGWKCTWRZLNGP-UHFFFAOYSA-N
MW644.47 g/mol
LogP7.34
Rot. Bonds6

About 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid

4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid (PubChem CID 123891203) has the molecular formula C30H28Cl2F5N3O3 and a molecular weight of 644.47 g/mol. Its IUPAC name is 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid
PubChem CID123891203
Molecular FormulaC30H28Cl2F5N3O3
Molecular Weight644.47 g/mol
Exact Mass643.14
IUPAC Name4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)CC1NC(C(=O)Nc2ccc(C(=O)O)c(C(F)(F)F)c2)C(c2cccc(Cl)c2F)C1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H28Cl2F5N3O3/c1-28(2,3)13-22-29(38,18-10-7-14(31)11-21(18)33)23(17-5-4-6-20(32)24(17)34)25(40-22)26(41)39-15-8-9-16(27(42)43)19(12-15)30(35,36)37/h4-12,22-23,25,40H,13,38H2,1-3H3,(H,39,41)(H,42,43)
InChIKeyMYGWKCTWRZLNGP-UHFFFAOYSA-N
XLogP7.34
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.47
LogP ≤ 57.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[2-(dimethylamino)ethyl]phenyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 123884660
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-(2,4,5-trimethylphenyl)pyrrolidine-2-carboxamide
CID 123845157
4-[[(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid
CID 143958773
methyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate
CID 77445534
(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide
CID 70236781
4-[[(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid
CID 129059728
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylbutyl)-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide
CID 123613312
3-[[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 148936526
methyl 2-chloro-4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 67378599
N-(4-acetamidophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 75096519
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 77445583
N-(4-carbamoyl-3-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 75985809

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid (CID 123891203) is 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid is CC(C)(C)CC1NC(C(=O)Nc2ccc(C(=O)O)c(C(F)(F)F)c2)C(c2cccc(Cl)c2F)C1(N)c1ccc(Cl)cc1F.
What is the InChIKey of 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid?
The InChIKey is MYGWKCTWRZLNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2F5N3O3/c1-28(2,3)13-22-29(38,18-10-7-14(31)11-21(18)33)23(17-5-4-6-20(32)24(17)34)25(40-22)26(41)39-15-8-9-16(27(42)43)19(12-15)30(35,36)37/h4-12,22-23,25,40H,13,38H2,1-3H3,(H,39,41)(H,42,43).
What are the key properties of 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid?
4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 644.47 g/mol, XLogP of 7.34, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 123891203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).