N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2,4-dichlorobenzamide

C19H18Cl2F2N3O7P — CID 126731199

About N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2,4-dichlorobenzamide

N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2,4-dichlorobenzamide (PubChem CID 126731199) has the molecular formula C19H18Cl2F2N3O7P and a molecular weight of 540.24 g/mol. Its IUPAC name is N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2,4-dichlorobenzamide
• PubChem CID: 126731199
• Molecular Formula: C19H18Cl2F2N3O7P
• Molecular Weight: 540.24 g/mol
• Exact Mass: 539.02
• IUPAC Name: N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2,4-dichlorobenzamide
• SMILES: CC(C)OP1(=O)OC[C@H]2OC(n3ccc(NC(=O)c4ccc(Cl)cc4Cl)nc3=O)C(F)(F)[C@@H]2O1
• InChI: InChI=1S/C19H18Cl2F2N3O7P/c1-9(2)32-34(29)30-8-13-15(33-34)19(22,23)17(31-13)26-6-5-14(25-18(26)28)24-16(27)11-4-3-10(20)7-12(11)21/h3-7,9,13,15,17H,8H2,1-2H3,(H,24,25,27,28)/t13-,15-,17?,34?/m1/s1
• InChIKey: DSPMLYJJMIPFHG-UNLBFLGUSA-N
• XLogP: 4.28
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.24
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2,4-dichlorobenzamide?

The IUPAC name of N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2,4-dichlorobenzamide (CID 126731199) is N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2,4-dichlorobenzamide.

What is the SMILES notation for N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2,4-dichlorobenzamide?

The canonical SMILES for N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2,4-dichlorobenzamide is CC(C)OP1(=O)OC[C@H]2OC(n3ccc(NC(=O)c4ccc(Cl)cc4Cl)nc3=O)C(F)(F)[C@@H]2O1.

What is the InChIKey of N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2,4-dichlorobenzamide?

The InChIKey is DSPMLYJJMIPFHG-UNLBFLGUSA-N. The full InChI is InChI=1S/C19H18Cl2F2N3O7P/c1-9(2)32-34(29)30-8-13-15(33-34)19(22,23)17(31-13)26-6-5-14(25-18(26)28)24-16(27)11-4-3-10(20)7-12(11)21/h3-7,9,13,15,17H,8H2,1-2H3,(H,24,25,27,28)/t13-,15-,17?,34?/m1/s1.

What are the key properties of N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2,4-dichlorobenzamide?

N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2,4-dichlorobenzamide has a molecular weight of 540.24 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 126731199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).