5-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

C25H22ClF6NO5 — CID 10166677

IUPAC5-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)CC1(C(=O)O)CC(C(=O)O)C(c2cc(C(F)(F)F)ccc2Cl)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22ClF6NO5/c1-12(2)10-23(22(37)38)11-17(21(35)36)19(16-9-15(25(30,31)32)7-8-18(16)26)33(23)20(34)13-3-5-14(6-4-13)24(27,28)29/h3-9,12,17,19H,10-11H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyUUGHLRWPPFURJZ-UHFFFAOYSA-N
MW565.89 g/mol
LogP6.54
Rot. Bonds6

About 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

5-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 10166677) has the molecular formula C25H22ClF6NO5 and a molecular weight of 565.89 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID10166677
Molecular FormulaC25H22ClF6NO5
Molecular Weight565.89 g/mol
Exact Mass565.11
IUPAC Name5-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)CC1(C(=O)O)CC(C(=O)O)C(c2cc(C(F)(F)F)ccc2Cl)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22ClF6NO5/c1-12(2)10-23(22(37)38)11-17(21(35)36)19(16-9-15(25(30,31)32)7-8-18(16)26)33(23)20(34)13-3-5-14(6-4-13)24(27,28)29/h3-9,12,17,19H,10-11H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyUUGHLRWPPFURJZ-UHFFFAOYSA-N
XLogP6.54
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.89
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S,5R)-5-(4-chlorophenyl)-2-isobutyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275423
(2S,4S,5R)-2-Isobutyl-5-p-tolyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275425
(2S,4S,5S)-2-Isobutyl-5-isopropyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275429
(2S,4S,5R)-2-(3-Methyl-butyl)-5-phenyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44390013
(2S,5R)-5-(2-chlorophenyl)-1-(2''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53257226
(2S,5R)-5-(2-chlorophenyl)-1-(3''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53257229
(2S,5R)-5-(2-chlorophenyl)-1-(3'',5''-difluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67256001
(2S,5R)-5-(2-chlorophenyl)-1-(2''-(trifluoromethyl)-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257334
(2S,5R)-5-(2-chlorophenyl)-1-(2-(trifluoromethyl)-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257754
(2S,5R)-5-(2-chlorophenyl)-1-(2-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67260878
(2S,5R)-5-(2-chlorophenyl)-1-(2'',4''-difluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 71225382
(2S,5R)-5-(2-chlorophenyl)-1-(4''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 71225507

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (CID 10166677) is 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is CC(C)CC1(C(=O)O)CC(C(=O)O)C(c2cc(C(F)(F)F)ccc2Cl)N1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is UUGHLRWPPFURJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF6NO5/c1-12(2)10-23(22(37)38)11-17(21(35)36)19(16-9-15(25(30,31)32)7-8-18(16)26)33(23)20(34)13-3-5-14(6-4-13)24(27,28)29/h3-9,12,17,19H,10-11H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
5-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 565.89 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 10166677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).