2,2,3,3,3-pentafluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]propanamide

C44H42F10N2O12S — CID 173031236

About 2,2,3,3,3-pentafluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]propanamide

2,2,3,3,3-pentafluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]propanamide (PubChem CID 173031236) has the molecular formula C44H42F10N2O12S and a molecular weight of 1012.87 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2,2,3,3,3-pentafluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]propanamide
• PubChem CID: 173031236
• Molecular Formula: C44H42F10N2O12S
• Molecular Weight: 1012.87 g/mol
• Exact Mass: 1012.23
• IUPAC Name: 2,2,3,3,3-pentafluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]propanamide
• SMILES: COc1cc(OC)c(C=CC(c2ccc(OC)c(NC(=O)C(F)(F)C(F)(F)F)c2)S(=O)(=O)C(C=Cc2c(OC)cc(OC)cc2OC)c2ccc(OC)c(NC(=O)C(F)(F)C(F)(F)F)c2)c(OC)c1
• InChI: InChI=1S/C44H42F10N2O12S/c1-61-25-19-33(65-5)27(34(20-25)66-6)11-15-37(23-9-13-31(63-3)29(17-23)55-39(57)41(45,46)43(49,50)51)69(59,60)38(16-12-28-35(67-7)21-26(62-2)22-36(28)68-8)24-10-14-32(64-4)30(18-24)56-40(58)42(47,48)44(52,53)54/h9-22,37-38H,1-8H3,(H,55,57)(H,56,58)
• InChIKey: ASVSTDJKUVYPGP-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 166.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.87
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]propanamide?

The IUPAC name of 2,2,3,3,3-pentafluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]propanamide (CID 173031236) is 2,2,3,3,3-pentafluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]propanamide.

What is the SMILES notation for 2,2,3,3,3-pentafluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]propanamide?

The canonical SMILES for 2,2,3,3,3-pentafluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]propanamide is COc1cc(OC)c(C=CC(c2ccc(OC)c(NC(=O)C(F)(F)C(F)(F)F)c2)S(=O)(=O)C(C=Cc2c(OC)cc(OC)cc2OC)c2ccc(OC)c(NC(=O)C(F)(F)C(F)(F)F)c2)c(OC)c1.

What is the InChIKey of 2,2,3,3,3-pentafluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]propanamide?

The InChIKey is ASVSTDJKUVYPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F10N2O12S/c1-61-25-19-33(65-5)27(34(20-25)66-6)11-15-37(23-9-13-31(63-3)29(17-23)55-39(57)41(45,46)43(49,50)51)69(59,60)38(16-12-28-35(67-7)21-26(62-2)22-36(28)68-8)24-10-14-32(64-4)30(18-24)56-40(58)42(47,48)44(52,53)54/h9-22,37-38H,1-8H3,(H,55,57)(H,56,58).

What are the key properties of 2,2,3,3,3-pentafluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]propanamide?

2,2,3,3,3-pentafluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]propanamide has a molecular weight of 1012.87 g/mol, XLogP of 9.65, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,3-pentafluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]propanamide is sourced from PubChem (CID 173031236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).