5-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxycarbonyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid

C26H24ClF6NO5 — CID 10120985

IUPAC5-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxycarbonyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)C1CC(CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)C1c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H24ClF6NO5/c1-13(2)11-24(23(37)38)12-18(22(36)39-3)20(17-10-16(26(31,32)33)8-9-19(17)27)34(24)21(35)14-4-6-15(7-5-14)25(28,29)30/h4-10,13,18,20H,11-12H2,1-3H3,(H,37,38)
InChIKeyXPHURCGPTYAMGC-UHFFFAOYSA-N
MW579.92 g/mol
LogP6.62
Rot. Bonds6

About 5-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxycarbonyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid

5-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxycarbonyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10120985) has the molecular formula C26H24ClF6NO5 and a molecular weight of 579.92 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxycarbonyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxycarbonyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID10120985
Molecular FormulaC26H24ClF6NO5
Molecular Weight579.92 g/mol
Exact Mass579.12
IUPAC Name5-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxycarbonyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)C1CC(CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)C1c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H24ClF6NO5/c1-13(2)11-24(23(37)38)12-18(22(36)39-3)20(17-10-16(26(31,32)33)8-9-19(17)27)34(24)21(35)14-4-6-15(7-5-14)25(28,29)30/h4-10,13,18,20H,11-12H2,1-3H3,(H,37,38)
InChIKeyXPHURCGPTYAMGC-UHFFFAOYSA-N
XLogP6.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.92
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxycarbonyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxycarbonyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 10120985) is 5-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxycarbonyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxycarbonyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxycarbonyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid is COC(=O)C1CC(CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)C1c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 5-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxycarbonyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XPHURCGPTYAMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF6NO5/c1-13(2)11-24(23(37)38)12-18(22(36)39-3)20(17-10-16(26(31,32)33)8-9-19(17)27)34(24)21(35)14-4-6-15(7-5-14)25(28,29)30/h4-10,13,18,20H,11-12H2,1-3H3,(H,37,38).
What are the key properties of 5-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxycarbonyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid?
5-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxycarbonyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 579.92 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxycarbonyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10120985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).