3,4-dichloro-N-[2-[3-[3-(5-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide

C24H28Cl2FN3O2 — CID 71098871

About 3,4-dichloro-N-[2-[3-[3-(5-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide

3,4-dichloro-N-[2-[3-[3-(5-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide (PubChem CID 71098871) has the molecular formula C24H28Cl2FN3O2 and a molecular weight of 480.41 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[3-[3-(5-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[2-[3-[3-(5-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
• PubChem CID: 71098871
• Molecular Formula: C24H28Cl2FN3O2
• Molecular Weight: 480.41 g/mol
• Exact Mass: 479.15
• IUPAC Name: 3,4-dichloro-N-[2-[3-[3-(5-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
• SMILES: O=C(NCC(=O)N1CCC(N2CCCC(C3=CC=CC(F)C3)C2)C1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H28Cl2FN3O2/c25-21-7-6-17(12-22(21)26)24(32)28-13-23(31)30-10-8-20(15-30)29-9-2-4-18(14-29)16-3-1-5-19(27)11-16/h1,3,5-7,12,18-20H,2,4,8-11,13-15H2,(H,28,32)
• InChIKey: VKVXIHCKLBYXKF-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.41
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[3-[3-(5-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[2-[3-[3-(5-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide (CID 71098871) is 3,4-dichloro-N-[2-[3-[3-(5-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[2-[3-[3-(5-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[2-[3-[3-(5-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide is O=C(NCC(=O)N1CCC(N2CCCC(C3=CC=CC(F)C3)C2)C1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3,4-dichloro-N-[2-[3-[3-(5-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide?

The InChIKey is VKVXIHCKLBYXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2FN3O2/c25-21-7-6-17(12-22(21)26)24(32)28-13-23(31)30-10-8-20(15-30)29-9-2-4-18(14-29)16-3-1-5-19(27)11-16/h1,3,5-7,12,18-20H,2,4,8-11,13-15H2,(H,28,32).

What are the key properties of 3,4-dichloro-N-[2-[3-[3-(5-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide?

3,4-dichloro-N-[2-[3-[3-(5-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 480.41 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[2-[3-[3-(5-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 71098871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).