3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]propanamide

C31H41ClFN3O4S — CID 123340920

About 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]propanamide

3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]propanamide (PubChem CID 123340920) has the molecular formula C31H41ClFN3O4S and a molecular weight of 606.20 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]propanamide
• PubChem CID: 123340920
• Molecular Formula: C31H41ClFN3O4S
• Molecular Weight: 606.20 g/mol
• Exact Mass: 605.25
• IUPAC Name: 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]propanamide
• SMILES: CC1(C)CC(C(CC(=O)Nc2cccc(F)c2CCC2CNC3CCCS(=O)(=O)N2C3)c2ccc(Cl)cc2)CCO1
• InChI: InChI=1S/C31H41ClFN3O4S/c1-31(2)18-22(14-15-40-31)27(21-8-10-23(32)11-9-21)17-30(37)35-29-7-3-6-28(33)26(29)13-12-25-19-34-24-5-4-16-41(38,39)36(25)20-24/h3,6-11,22,24-25,27,34H,4-5,12-20H2,1-2H3,(H,35,37)
• InChIKey: YEIVHUYPXYPJCM-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.20
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]propanamide?

The IUPAC name of 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]propanamide (CID 123340920) is 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]propanamide.

What is the SMILES notation for 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]propanamide?

The canonical SMILES for 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]propanamide is CC1(C)CC(C(CC(=O)Nc2cccc(F)c2CCC2CNC3CCCS(=O)(=O)N2C3)c2ccc(Cl)cc2)CCO1.

What is the InChIKey of 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]propanamide?

The InChIKey is YEIVHUYPXYPJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClFN3O4S/c1-31(2)18-22(14-15-40-31)27(21-8-10-23(32)11-9-21)17-30(37)35-29-7-3-6-28(33)26(29)13-12-25-19-34-24-5-4-16-41(38,39)36(25)20-24/h3,6-11,22,24-25,27,34H,4-5,12-20H2,1-2H3,(H,35,37).

What are the key properties of 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]propanamide?

3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]propanamide has a molecular weight of 606.20 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]propanamide is sourced from PubChem (CID 123340920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).