1-(4-chlorobenzoyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid

C25H21ClFNO4 — CID 46213255

IUPAC1-(4-chlorobenzoyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(c1ccc(Cl)cc1)N1CCC(COc2ccc(-c3ccc(F)cc3)cc2)(C(=O)O)C1
InChIInChI=1S/C25H21ClFNO4/c26-20-7-1-19(2-8-20)23(29)28-14-13-25(15-28,24(30)31)16-32-22-11-5-18(6-12-22)17-3-9-21(27)10-4-17/h1-12H,13-16H2,(H,30,31)
InChIKeyNSCBUZXRXLNMSY-UHFFFAOYSA-N
MW453.90 g/mol
LogP5.14
Rot. Bonds6

About 1-(4-chlorobenzoyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid

1-(4-chlorobenzoyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 46213255) has the molecular formula C25H21ClFNO4 and a molecular weight of 453.90 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorobenzoyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid
PubChem CID46213255
Molecular FormulaC25H21ClFNO4
Molecular Weight453.90 g/mol
Exact Mass453.11
IUPAC Name1-(4-chlorobenzoyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(c1ccc(Cl)cc1)N1CCC(COc2ccc(-c3ccc(F)cc3)cc2)(C(=O)O)C1
InChIInChI=1S/C25H21ClFNO4/c26-20-7-1-19(2-8-20)23(29)28-14-13-25(15-28,24(30)31)16-32-22-11-5-18(6-12-22)17-3-9-21(27)10-4-17/h1-12H,13-16H2,(H,30,31)
InChIKeyNSCBUZXRXLNMSY-UHFFFAOYSA-N
XLogP5.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.90
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzoyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-chlorobenzoyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid (CID 46213255) is 1-(4-chlorobenzoyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chlorobenzoyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-chlorobenzoyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid is O=C(c1ccc(Cl)cc1)N1CCC(COc2ccc(-c3ccc(F)cc3)cc2)(C(=O)O)C1.
What is the InChIKey of 1-(4-chlorobenzoyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NSCBUZXRXLNMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO4/c26-20-7-1-19(2-8-20)23(29)28-14-13-25(15-28,24(30)31)16-32-22-11-5-18(6-12-22)17-3-9-21(27)10-4-17/h1-12H,13-16H2,(H,30,31).
What are the key properties of 1-(4-chlorobenzoyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid?
1-(4-chlorobenzoyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 453.90 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzoyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 46213255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).