1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-5-methoxyphenyl]urea

C23H22F5N3O5S — CID 167238828

About 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-5-methoxyphenyl]urea

1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-5-methoxyphenyl]urea (PubChem CID 167238828) has the molecular formula C23H22F5N3O5S and a molecular weight of 547.50 g/mol. Its IUPAC name is 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-5-methoxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-5-methoxyphenyl]urea
• PubChem CID: 167238828
• Molecular Formula: C23H22F5N3O5S
• Molecular Weight: 547.50 g/mol
• Exact Mass: 547.12
• IUPAC Name: 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-5-methoxyphenyl]urea
• SMILES: COc1cc(NC(=O)N[C@H](c2oc3c(F)cc(F)cc3c2C)C(F)(F)F)cc(N[C@@H]2CCS(=O)(=O)C2)c1
• InChI: InChI=1S/C23H22F5N3O5S/c1-11-17-5-12(24)6-18(25)20(17)36-19(11)21(23(26,27)28)31-22(32)30-15-7-14(8-16(9-15)35-2)29-13-3-4-37(33,34)10-13/h5-9,13,21,29H,3-4,10H2,1-2H3,(H2,30,31,32)/t13-,21-/m1/s1
• InChIKey: QOVTVFNNMXHUCF-LRTDBIEQSA-N
• XLogP: 5.05
• TPSA: 109.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-5-methoxyphenyl]urea?

The IUPAC name of 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-5-methoxyphenyl]urea (CID 167238828) is 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-5-methoxyphenyl]urea.

What is the SMILES notation for 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-5-methoxyphenyl]urea?

The canonical SMILES for 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-5-methoxyphenyl]urea is COc1cc(NC(=O)N[C@H](c2oc3c(F)cc(F)cc3c2C)C(F)(F)F)cc(N[C@@H]2CCS(=O)(=O)C2)c1.

What is the InChIKey of 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-5-methoxyphenyl]urea?

The InChIKey is QOVTVFNNMXHUCF-LRTDBIEQSA-N. The full InChI is InChI=1S/C23H22F5N3O5S/c1-11-17-5-12(24)6-18(25)20(17)36-19(11)21(23(26,27)28)31-22(32)30-15-7-14(8-16(9-15)35-2)29-13-3-4-37(33,34)10-13/h5-9,13,21,29H,3-4,10H2,1-2H3,(H2,30,31,32)/t13-,21-/m1/s1.

What are the key properties of 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-5-methoxyphenyl]urea?

1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-5-methoxyphenyl]urea has a molecular weight of 547.50 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-5-methoxyphenyl]urea is sourced from PubChem (CID 167238828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).