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

C28H20ClF6NO5 — CID 10167598

IUPAC2-benzyl-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESO=C(O)C1CC(Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)C1c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C28H20ClF6NO5/c29-21-11-10-18(28(33,34)35)12-19(21)22-20(24(38)39)14-26(25(40)41,13-15-4-2-1-3-5-15)36(22)23(37)16-6-8-17(9-7-16)27(30,31)32/h1-12,20,22H,13-14H2,(H,38,39)(H,40,41)
InChIKeyYOCWUQGNZXHONE-UHFFFAOYSA-N
MW599.91 g/mol
LogP6.73
Rot. Bonds6

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

2-benzyl-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 10167598) has the molecular formula C28H20ClF6NO5 and a molecular weight of 599.91 g/mol. Its IUPAC name is 2-benzyl-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name2-benzyl-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID10167598
Molecular FormulaC28H20ClF6NO5
Molecular Weight599.91 g/mol
Exact Mass599.09
IUPAC Name2-benzyl-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESO=C(O)C1CC(Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)C1c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C28H20ClF6NO5/c29-21-11-10-18(28(33,34)35)12-19(21)22-20(24(38)39)14-26(25(40)41,13-15-4-2-1-3-5-15)36(22)23(37)16-6-8-17(9-7-16)27(30,31)32/h1-12,20,22H,13-14H2,(H,38,39)(H,40,41)
InChIKeyYOCWUQGNZXHONE-UHFFFAOYSA-N
XLogP6.73
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.91
LogP ≤ 56.73
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-(5''-cyano-2''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53258467
(2S,5R)-5-(2-chlorophenyl)-1-(3''-cyano-4''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53258942
(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''-cyano-4''-(trifluoromethyl)-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257753
(2S,5R)-5-(2-chlorophenyl)-1-(2-(trifluoromethyl)-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257754

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of 2-benzyl-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (CID 10167598) is 2-benzyl-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 2-benzyl-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for 2-benzyl-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is O=C(O)C1CC(Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)C1c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-benzyl-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is YOCWUQGNZXHONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF6NO5/c29-21-11-10-18(28(33,34)35)12-19(21)22-20(24(38)39)14-26(25(40)41,13-15-4-2-1-3-5-15)36(22)23(37)16-6-8-17(9-7-16)27(30,31)32/h1-12,20,22H,13-14H2,(H,38,39)(H,40,41).
What are the key properties of 2-benzyl-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
2-benzyl-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 599.91 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 10167598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).