4-[3,5-dichloro-4-[[3-(4,4-difluoropiperidin-1-yl)-2-oxopyrrolidin-1-yl]methyl]phenyl]benzoic acid

C23H22Cl2F2N2O3 — CID 67354641

IUPAC4-[3,5-dichloro-4-[[3-(4,4-difluoropiperidin-1-yl)-2-oxopyrrolidin-1-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)c(CN3CCC(N4CCC(F)(F)CC4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C23H22Cl2F2N2O3/c24-18-11-16(14-1-3-15(4-2-14)22(31)32)12-19(25)17(18)13-29-8-5-20(21(29)30)28-9-6-23(26,27)7-10-28/h1-4,11-12,20H,5-10,13H2,(H,31,32)
InChIKeyUPFLCPAWANZFGU-UHFFFAOYSA-N
MW483.34 g/mol
LogP5.19
Rot. Bonds5

About 4-[3,5-dichloro-4-[[3-(4,4-difluoropiperidin-1-yl)-2-oxopyrrolidin-1-yl]methyl]phenyl]benzoic acid

4-[3,5-dichloro-4-[[3-(4,4-difluoropiperidin-1-yl)-2-oxopyrrolidin-1-yl]methyl]phenyl]benzoic acid (PubChem CID 67354641) has the molecular formula C23H22Cl2F2N2O3 and a molecular weight of 483.34 g/mol. Its IUPAC name is 4-[3,5-dichloro-4-[[3-(4,4-difluoropiperidin-1-yl)-2-oxopyrrolidin-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3,5-dichloro-4-[[3-(4,4-difluoropiperidin-1-yl)-2-oxopyrrolidin-1-yl]methyl]phenyl]benzoic acid
PubChem CID67354641
Molecular FormulaC23H22Cl2F2N2O3
Molecular Weight483.34 g/mol
Exact Mass482.10
IUPAC Name4-[3,5-dichloro-4-[[3-(4,4-difluoropiperidin-1-yl)-2-oxopyrrolidin-1-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)c(CN3CCC(N4CCC(F)(F)CC4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C23H22Cl2F2N2O3/c24-18-11-16(14-1-3-15(4-2-14)22(31)32)12-19(25)17(18)13-29-8-5-20(21(29)30)28-9-6-23(26,27)7-10-28/h1-4,11-12,20H,5-10,13H2,(H,31,32)
InChIKeyUPFLCPAWANZFGU-UHFFFAOYSA-N
XLogP5.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.34
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dichloro-4-[[3-(4,4-difluoropiperidin-1-yl)-2-oxopyrrolidin-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[3,5-dichloro-4-[[3-(4,4-difluoropiperidin-1-yl)-2-oxopyrrolidin-1-yl]methyl]phenyl]benzoic acid (CID 67354641) is 4-[3,5-dichloro-4-[[3-(4,4-difluoropiperidin-1-yl)-2-oxopyrrolidin-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3,5-dichloro-4-[[3-(4,4-difluoropiperidin-1-yl)-2-oxopyrrolidin-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[3,5-dichloro-4-[[3-(4,4-difluoropiperidin-1-yl)-2-oxopyrrolidin-1-yl]methyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2cc(Cl)c(CN3CCC(N4CCC(F)(F)CC4)C3=O)c(Cl)c2)cc1.
What is the InChIKey of 4-[3,5-dichloro-4-[[3-(4,4-difluoropiperidin-1-yl)-2-oxopyrrolidin-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is UPFLCPAWANZFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F2N2O3/c24-18-11-16(14-1-3-15(4-2-14)22(31)32)12-19(25)17(18)13-29-8-5-20(21(29)30)28-9-6-23(26,27)7-10-28/h1-4,11-12,20H,5-10,13H2,(H,31,32).
What are the key properties of 4-[3,5-dichloro-4-[[3-(4,4-difluoropiperidin-1-yl)-2-oxopyrrolidin-1-yl]methyl]phenyl]benzoic acid?
4-[3,5-dichloro-4-[[3-(4,4-difluoropiperidin-1-yl)-2-oxopyrrolidin-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 483.34 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dichloro-4-[[3-(4,4-difluoropiperidin-1-yl)-2-oxopyrrolidin-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 67354641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).