(2R,4S,5R)-2-butan-2-yl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

C24H24F3NO5 — CID 5275415

IUPAC(2R,4S,5R)-2-butan-2-yl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCCC(C)[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24F3NO5/c1-3-14(2)23(22(32)33)13-18(21(30)31)19(15-7-5-4-6-8-15)28(23)20(29)16-9-11-17(12-10-16)24(25,26)27/h4-12,14,18-19H,3,13H2,1-2H3,(H,30,31)(H,32,33)/t14?,18-,19-,23+/m0/s1
InChIKeyYBURWLGVEODYMH-VSVUEBKBSA-N
MW463.45 g/mol
LogP4.86
Rot. Bonds6

About (2R,4S,5R)-2-butan-2-yl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

(2R,4S,5R)-2-butan-2-yl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 5275415) has the molecular formula C24H24F3NO5 and a molecular weight of 463.45 g/mol. Its IUPAC name is (2R,4S,5R)-2-butan-2-yl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-2-butan-2-yl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID5275415
Molecular FormulaC24H24F3NO5
Molecular Weight463.45 g/mol
Exact Mass463.16
IUPAC Name(2R,4S,5R)-2-butan-2-yl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCCC(C)[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24F3NO5/c1-3-14(2)23(22(32)33)13-18(21(30)31)19(15-7-5-4-6-8-15)28(23)20(29)16-9-11-17(12-10-16)24(25,26)27/h4-12,14,18-19H,3,13H2,1-2H3,(H,30,31)(H,32,33)/t14?,18-,19-,23+/m0/s1
InChIKeyYBURWLGVEODYMH-VSVUEBKBSA-N
XLogP4.86
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 54.86
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,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
(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
(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 (2R,4S,5R)-2-butan-2-yl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2R,4S,5R)-2-butan-2-yl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (CID 5275415) is (2R,4S,5R)-2-butan-2-yl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2R,4S,5R)-2-butan-2-yl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2R,4S,5R)-2-butan-2-yl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is CCC(C)[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R,4S,5R)-2-butan-2-yl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is YBURWLGVEODYMH-VSVUEBKBSA-N. The full InChI is InChI=1S/C24H24F3NO5/c1-3-14(2)23(22(32)33)13-18(21(30)31)19(15-7-5-4-6-8-15)28(23)20(29)16-9-11-17(12-10-16)24(25,26)27/h4-12,14,18-19H,3,13H2,1-2H3,(H,30,31)(H,32,33)/t14?,18-,19-,23+/m0/s1.
What are the key properties of (2R,4S,5R)-2-butan-2-yl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
(2R,4S,5R)-2-butan-2-yl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 463.45 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-butan-2-yl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 5275415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).