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

C28H27ClF4N2O6 — CID 148633758

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

4-[(5S)-3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]-2-fluorobenzamide (PubChem CID 148633758) has the molecular formula C28H27ClF4N2O6 and a molecular weight of 598.98 g/mol. Its IUPAC name is 4-[(5S)-3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[(5S)-3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]-2-fluorobenzamide
• PubChem CID: 148633758
• Molecular Formula: C28H27ClF4N2O6
• Molecular Weight: 598.98 g/mol
• Exact Mass: 598.15
• IUPAC Name: 4-[(5S)-3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]-2-fluorobenzamide
• SMILES: COc1cn(C(C[C@H](C)OC)C(=O)Cc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1OCC(F)(F)F
• InChI: InChI=1S/C28H27ClF4N2O6/c1-15(39-2)8-22(23(36)10-16-4-6-18(27(34)38)21(30)9-16)35-13-25(40-3)20(12-26(35)37)19-11-17(29)5-7-24(19)41-14-28(31,32)33/h4-7,9,11-13,15,22H,8,10,14H2,1-3H3,(H2,34,38)/t15-,22?/m0/s1
• InChIKey: NIQPUIMSVLBZMD-UEDXYCIISA-N
• XLogP: 5.13
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.98
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(5S)-3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]-2-fluorobenzamide (CID 148633758) is 4-[(5S)-3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]-2-fluorobenzamide.

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

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

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

The InChIKey is NIQPUIMSVLBZMD-UEDXYCIISA-N. The full InChI is InChI=1S/C28H27ClF4N2O6/c1-15(39-2)8-22(23(36)10-16-4-6-18(27(34)38)21(30)9-16)35-13-25(40-3)20(12-26(35)37)19-11-17(29)5-7-24(19)41-14-28(31,32)33/h4-7,9,11-13,15,22H,8,10,14H2,1-3H3,(H2,34,38)/t15-,22?/m0/s1.

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

4-[(5S)-3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]-2-fluorobenzamide has a molecular weight of 598.98 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S)-3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]-2-fluorobenzamide is sourced from PubChem (CID 148633758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).