1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid

C27H32F4N2O3 — CID 23103465

IUPAC1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1CC(c2ccc(F)c(F)c2)C(C(=O)O)C1c1ccc(F)c(F)c1
InChIInChI=1S/C27H32F4N2O3/c1-3-5-11-32(12-6-4-2)24(34)16-33-15-19(17-7-9-20(28)22(30)13-17)25(27(35)36)26(33)18-8-10-21(29)23(31)14-18/h7-10,13-14,19,25-26H,3-6,11-12,15-16H2,1-2H3,(H,35,36)
InChIKeyJGQHRGFKGJNIIT-UHFFFAOYSA-N
MW508.56 g/mol
LogP5.51
Rot. Bonds11

About 1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid

1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 23103465) has the molecular formula C27H32F4N2O3 and a molecular weight of 508.56 g/mol. Its IUPAC name is 1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID23103465
Molecular FormulaC27H32F4N2O3
Molecular Weight508.56 g/mol
Exact Mass508.23
IUPAC Name1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1CC(c2ccc(F)c(F)c2)C(C(=O)O)C1c1ccc(F)c(F)c1
InChIInChI=1S/C27H32F4N2O3/c1-3-5-11-32(12-6-4-2)24(34)16-33-15-19(17-7-9-20(28)22(30)13-17)25(27(35)36)26(33)18-8-10-21(29)23(31)14-18/h7-10,13-14,19,25-26H,3-6,11-12,15-16H2,1-2H3,(H,35,36)
InChIKeyJGQHRGFKGJNIIT-UHFFFAOYSA-N
XLogP5.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid (CID 23103465) is 1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1CC(c2ccc(F)c(F)c2)C(C(=O)O)C1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JGQHRGFKGJNIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N2O3/c1-3-5-11-32(12-6-4-2)24(34)16-33-15-19(17-7-9-20(28)22(30)13-17)25(27(35)36)26(33)18-8-10-21(29)23(31)14-18/h7-10,13-14,19,25-26H,3-6,11-12,15-16H2,1-2H3,(H,35,36).
What are the key properties of 1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid?
1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 508.56 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 23103465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).