(2S,4S,5R)-5-(4-methylphenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

C25H26F3NO5 — CID 5275425

IUPAC(2S,4S,5R)-5-(4-methylphenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCc1ccc([C@H]2[C@@H](C(=O)O)C[C@@](CC(C)C)(C(=O)O)N2C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H26F3NO5/c1-14(2)12-24(23(33)34)13-19(22(31)32)20(16-6-4-15(3)5-7-16)29(24)21(30)17-8-10-18(11-9-17)25(26,27)28/h4-11,14,19-20H,12-13H2,1-3H3,(H,31,32)(H,33,34)/t19-,20-,24-/m0/s1
InChIKeyXBRFYNOPLQCZQA-SKPFHBQLSA-N
MW477.48 g/mol
LogP5.17
Rot. Bonds6

About (2S,4S,5R)-5-(4-methylphenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

(2S,4S,5R)-5-(4-methylphenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 5275425) has the molecular formula C25H26F3NO5 and a molecular weight of 477.48 g/mol. Its IUPAC name is (2S,4S,5R)-5-(4-methylphenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-5-(4-methylphenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID5275425
Molecular FormulaC25H26F3NO5
Molecular Weight477.48 g/mol
Exact Mass477.18
IUPAC Name(2S,4S,5R)-5-(4-methylphenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCc1ccc([C@H]2[C@@H](C(=O)O)C[C@@](CC(C)C)(C(=O)O)N2C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H26F3NO5/c1-14(2)12-24(23(33)34)13-19(22(31)32)20(16-6-4-15(3)5-7-16)29(24)21(30)17-8-10-18(11-9-17)25(26,27)28/h4-11,14,19-20H,12-13H2,1-3H3,(H,31,32)(H,33,34)/t19-,20-,24-/m0/s1
InChIKeyXBRFYNOPLQCZQA-SKPFHBQLSA-N
XLogP5.17
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S,5R)-2-Isobutyl-5-(2-thienyl)-1-(4-(trifluoromethyl)benzoyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275422
(2S,4S,5R)-5-(4-chlorophenyl)-2-isobutyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275423
(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
(2R,4S,5R)-2-benzyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275416
(2S,4S,5R)-2-butyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275418
(2S,4S)-1-(4-Trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44390102
2-sec-Butyl-5-phenyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275415
(2S,4S,5R)-2-ethyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275417
(2S,4S,5R)-2-(3-aminopropyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275419
(2S,4S,5R)-2-(2-carboxyethyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275420
(2R,4S,5R)-2-[(4-hydroxyphenyl)methyl]-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275421

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-(4-methylphenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4S,5R)-5-(4-methylphenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (CID 5275425) is (2S,4S,5R)-5-(4-methylphenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4S,5R)-5-(4-methylphenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4S,5R)-5-(4-methylphenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is Cc1ccc([C@H]2[C@@H](C(=O)O)C[C@@](CC(C)C)(C(=O)O)N2C(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S,4S,5R)-5-(4-methylphenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is XBRFYNOPLQCZQA-SKPFHBQLSA-N. The full InChI is InChI=1S/C25H26F3NO5/c1-14(2)12-24(23(33)34)13-19(22(31)32)20(16-6-4-15(3)5-7-16)29(24)21(30)17-8-10-18(11-9-17)25(26,27)28/h4-11,14,19-20H,12-13H2,1-3H3,(H,31,32)(H,33,34)/t19-,20-,24-/m0/s1.
What are the key properties of (2S,4S,5R)-5-(4-methylphenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
(2S,4S,5R)-5-(4-methylphenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 477.48 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-(4-methylphenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 5275425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).