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

C21H26F3NO5 — CID 5275429

IUPAC(2S,4S,5S)-2-(2-methylpropyl)-5-propan-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](C(C)C)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H26F3NO5/c1-11(2)9-20(19(29)30)10-15(18(27)28)16(12(3)4)25(20)17(26)13-5-7-14(8-6-13)21(22,23)24/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,27,28)(H,29,30)/t15-,16-,20-/m0/s1
InChIKeyQKZDPIGEJREHMZ-FTRWYGJKSA-N
MW429.44 g/mol
LogP4.15
Rot. Bonds6

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

(2S,4S,5S)-2-(2-methylpropyl)-5-propan-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 5275429) has the molecular formula C21H26F3NO5 and a molecular weight of 429.44 g/mol. Its IUPAC name is (2S,4S,5S)-2-(2-methylpropyl)-5-propan-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S,5S)-2-(2-methylpropyl)-5-propan-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID5275429
Molecular FormulaC21H26F3NO5
Molecular Weight429.44 g/mol
Exact Mass429.18
IUPAC Name(2S,4S,5S)-2-(2-methylpropyl)-5-propan-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](C(C)C)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H26F3NO5/c1-11(2)9-20(19(29)30)10-15(18(27)28)16(12(3)4)25(20)17(26)13-5-7-14(8-6-13)21(22,23)24/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,27,28)(H,29,30)/t15-,16-,20-/m0/s1
InChIKeyQKZDPIGEJREHMZ-FTRWYGJKSA-N
XLogP4.15
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-(2-methylpropyl)-5-propan-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4S,5S)-2-(2-methylpropyl)-5-propan-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (CID 5275429) is (2S,4S,5S)-2-(2-methylpropyl)-5-propan-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4S,5S)-2-(2-methylpropyl)-5-propan-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4S,5S)-2-(2-methylpropyl)-5-propan-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](C(C)C)N1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,4S,5S)-2-(2-methylpropyl)-5-propan-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is QKZDPIGEJREHMZ-FTRWYGJKSA-N. The full InChI is InChI=1S/C21H26F3NO5/c1-11(2)9-20(19(29)30)10-15(18(27)28)16(12(3)4)25(20)17(26)13-5-7-14(8-6-13)21(22,23)24/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,27,28)(H,29,30)/t15-,16-,20-/m0/s1.
What are the key properties of (2S,4S,5S)-2-(2-methylpropyl)-5-propan-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
(2S,4S,5S)-2-(2-methylpropyl)-5-propan-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 429.44 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2-(2-methylpropyl)-5-propan-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 5275429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).