1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[5-[(3S)-1,1-dioxothiolan-3-yl]-3-pyridinyl]urea

C21H18F5N3O4S — CID 170776348

About 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[5-[(3S)-1,1-dioxothiolan-3-yl]-3-pyridinyl]urea

1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[5-[(3S)-1,1-dioxothiolan-3-yl]-3-pyridinyl]urea (PubChem CID 170776348) has the molecular formula C21H18F5N3O4S and a molecular weight of 503.45 g/mol. Its IUPAC name is 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[5-[(3S)-1,1-dioxothiolan-3-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[5-[(3S)-1,1-dioxothiolan-3-yl]-3-pyridinyl]urea
• PubChem CID: 170776348
• Molecular Formula: C21H18F5N3O4S
• Molecular Weight: 503.45 g/mol
• Exact Mass: 503.09
• IUPAC Name: 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[5-[(3S)-1,1-dioxothiolan-3-yl]-3-pyridinyl]urea
• SMILES: Cc1c([C@H](NC(=O)Nc2cncc([C@@H]3CCS(=O)(=O)C3)c2)C(F)(F)F)oc2c(F)cc(F)cc12
• InChI: InChI=1S/C21H18F5N3O4S/c1-10-15-5-13(22)6-16(23)18(15)33-17(10)19(21(24,25)26)29-20(30)28-14-4-12(7-27-8-14)11-2-3-34(31,32)9-11/h4-8,11,19H,2-3,9H2,1H3,(H2,28,29,30)/t11-,19+/m1/s1
• InChIKey: OFLOYVBYOVORRN-WYRIXSBYSA-N
• XLogP: 4.74
• TPSA: 101.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[5-[(3S)-1,1-dioxothiolan-3-yl]-3-pyridinyl]urea (CID 170776348) is 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[5-[(3S)-1,1-dioxothiolan-3-yl]-3-pyridinyl]urea.

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

The canonical SMILES for 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[5-[(3S)-1,1-dioxothiolan-3-yl]-3-pyridinyl]urea is Cc1c([C@H](NC(=O)Nc2cncc([C@@H]3CCS(=O)(=O)C3)c2)C(F)(F)F)oc2c(F)cc(F)cc12.

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

The InChIKey is OFLOYVBYOVORRN-WYRIXSBYSA-N. The full InChI is InChI=1S/C21H18F5N3O4S/c1-10-15-5-13(22)6-16(23)18(15)33-17(10)19(21(24,25)26)29-20(30)28-14-4-12(7-27-8-14)11-2-3-34(31,32)9-11/h4-8,11,19H,2-3,9H2,1H3,(H2,28,29,30)/t11-,19+/m1/s1.

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

1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[5-[(3S)-1,1-dioxothiolan-3-yl]-3-pyridinyl]urea has a molecular weight of 503.45 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[5-[(3S)-1,1-dioxothiolan-3-yl]-3-pyridinyl]urea is sourced from PubChem (CID 170776348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).