4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-5-propan-2-yloxypentyl]-2-fluorobenzamide

C29H29ClF4N2O6 — CID 158650590

About 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-5-propan-2-yloxypentyl]-2-fluorobenzamide

4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-5-propan-2-yloxypentyl]-2-fluorobenzamide (PubChem CID 158650590) has the molecular formula C29H29ClF4N2O6 and a molecular weight of 613.00 g/mol. Its IUPAC name is 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-5-propan-2-yloxypentyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-5-propan-2-yloxypentyl]-2-fluorobenzamide
• PubChem CID: 158650590
• Molecular Formula: C29H29ClF4N2O6
• Molecular Weight: 613.00 g/mol
• Exact Mass: 612.17
• IUPAC Name: 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-5-propan-2-yloxypentyl]-2-fluorobenzamide
• SMILES: COc1cn(C(CCOC(C)C)C(=O)Cc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1OCC(F)(F)F
• InChI: InChI=1S/C29H29ClF4N2O6/c1-16(2)41-9-8-23(24(37)11-17-4-6-19(28(35)39)22(31)10-17)36-14-26(40-3)21(13-27(36)38)20-12-18(30)5-7-25(20)42-15-29(32,33)34/h4-7,10,12-14,16,23H,8-9,11,15H2,1-3H3,(H2,35,39)
• InChIKey: IBMSRVKYKWPBPA-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.00
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-5-propan-2-yloxypentyl]-2-fluorobenzamide?

The IUPAC name of 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-5-propan-2-yloxypentyl]-2-fluorobenzamide (CID 158650590) is 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-5-propan-2-yloxypentyl]-2-fluorobenzamide.

What is the SMILES notation for 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-5-propan-2-yloxypentyl]-2-fluorobenzamide?

The canonical SMILES for 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-5-propan-2-yloxypentyl]-2-fluorobenzamide is COc1cn(C(CCOC(C)C)C(=O)Cc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1OCC(F)(F)F.

What is the InChIKey of 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-5-propan-2-yloxypentyl]-2-fluorobenzamide?

The InChIKey is IBMSRVKYKWPBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF4N2O6/c1-16(2)41-9-8-23(24(37)11-17-4-6-19(28(35)39)22(31)10-17)36-14-26(40-3)21(13-27(36)38)20-12-18(30)5-7-25(20)42-15-29(32,33)34/h4-7,10,12-14,16,23H,8-9,11,15H2,1-3H3,(H2,35,39).

What are the key properties of 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-5-propan-2-yloxypentyl]-2-fluorobenzamide?

4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-5-propan-2-yloxypentyl]-2-fluorobenzamide has a molecular weight of 613.00 g/mol, XLogP of 5.52, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-5-propan-2-yloxypentyl]-2-fluorobenzamide is sourced from PubChem (CID 158650590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).