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

C23H23F3N2O5 — CID 5275428

IUPAC(2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccn2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N2O5/c1-13(2)11-22(21(32)33)12-16(20(30)31)18(17-5-3-4-10-27-17)28(22)19(29)14-6-8-15(9-7-14)23(24,25)26/h3-10,13,16,18H,11-12H2,1-2H3,(H,30,31)(H,32,33)/t16-,18+,22-/m0/s1
InChIKeyOZJBNWLIPOGCFQ-CECAUBDESA-N
MW464.44 g/mol
LogP4.26
Rot. Bonds6

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

(2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 5275428) has the molecular formula C23H23F3N2O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID5275428
Molecular FormulaC23H23F3N2O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Name(2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccn2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N2O5/c1-13(2)11-22(21(32)33)12-16(20(30)31)18(17-5-3-4-10-27-17)28(22)19(29)14-6-8-15(9-7-14)23(24,25)26/h3-10,13,16,18H,11-12H2,1-2H3,(H,30,31)(H,32,33)/t16-,18+,22-/m0/s1
InChIKeyOZJBNWLIPOGCFQ-CECAUBDESA-N
XLogP4.26
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (CID 5275428) is (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccn2)N1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is OZJBNWLIPOGCFQ-CECAUBDESA-N. The full InChI is InChI=1S/C23H23F3N2O5/c1-13(2)11-22(21(32)33)12-16(20(30)31)18(17-5-3-4-10-27-17)28(22)19(29)14-6-8-15(9-7-14)23(24,25)26/h3-10,13,16,18H,11-12H2,1-2H3,(H,30,31)(H,32,33)/t16-,18+,22-/m0/s1.
What are the key properties of (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
(2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 464.44 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 5275428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).