5-[5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

C19H13Cl2F4NO5 — CID 118648847

IUPAC5-[5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)c2cc(Cl)c(Oc3ccc(OC(F)(F)F)c(Cl)c3)cc2F)N1
InChIInChI=1S/C19H13Cl2F4NO5/c20-10-5-8(1-4-15(10)31-19(23,24)25)30-16-7-12(22)9(6-11(16)21)17(27)13-2-3-14(26-13)18(28)29/h1,4-7,13-14,26H,2-3H2,(H,28,29)
InChIKeyITBDSIFWFRBIKJ-UHFFFAOYSA-N
MW482.21 g/mol
LogP5.21
Rot. Bonds6

About 5-[5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

5-[5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 118648847) has the molecular formula C19H13Cl2F4NO5 and a molecular weight of 482.21 g/mol. Its IUPAC name is 5-[5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID118648847
Molecular FormulaC19H13Cl2F4NO5
Molecular Weight482.21 g/mol
Exact Mass481.01
IUPAC Name5-[5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)c2cc(Cl)c(Oc3ccc(OC(F)(F)F)c(Cl)c3)cc2F)N1
InChIInChI=1S/C19H13Cl2F4NO5/c20-10-5-8(1-4-15(10)31-19(23,24)25)30-16-7-12(22)9(6-11(16)21)17(27)13-2-3-14(26-13)18(28)29/h1,4-7,13-14,26H,2-3H2,(H,28,29)
InChIKeyITBDSIFWFRBIKJ-UHFFFAOYSA-N
XLogP5.21
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.21
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-[5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (CID 118648847) is 5-[5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-[5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-[5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCC(C(=O)c2cc(Cl)c(Oc3ccc(OC(F)(F)F)c(Cl)c3)cc2F)N1.
What is the InChIKey of 5-[5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ITBDSIFWFRBIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F4NO5/c20-10-5-8(1-4-15(10)31-19(23,24)25)30-16-7-12(22)9(6-11(16)21)17(27)13-2-3-14(26-13)18(28)29/h1,4-7,13-14,26H,2-3H2,(H,28,29).
What are the key properties of 5-[5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
5-[5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 482.21 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118648847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).