1-[(3R)-1-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea

C25H18F6N4O4S — CID 139455040

About 1-[(3R)-1-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea

1-[(3R)-1-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (PubChem CID 139455040) has the molecular formula C25H18F6N4O4S and a molecular weight of 584.50 g/mol. Its IUPAC name is 1-[(3R)-1-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
• PubChem CID: 139455040
• Molecular Formula: C25H18F6N4O4S
• Molecular Weight: 584.50 g/mol
• Exact Mass: 584.10
• IUPAC Name: 1-[(3R)-1-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1F)N[C@@H]1CCN(c2ccc(-c3cccc4c3S(=O)(=O)NC4)c(F)c2F)C1=O
• InChI: InChI=1S/C25H18F6N4O4S/c26-16-10-13(25(29,30)31)4-6-17(16)33-24(37)34-18-8-9-35(23(18)36)19-7-5-14(20(27)21(19)28)15-3-1-2-12-11-32-40(38,39)22(12)15/h1-7,10,18,32H,8-9,11H2,(H2,33,34,37)/t18-/m1/s1
• InChIKey: XLIKMKMPCFFSIV-GOSISDBHSA-N
• XLogP: 4.51
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.50
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(3R)-1-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (CID 139455040) is 1-[(3R)-1-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(3R)-1-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(3R)-1-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1F)N[C@@H]1CCN(c2ccc(-c3cccc4c3S(=O)(=O)NC4)c(F)c2F)C1=O.

What is the InChIKey of 1-[(3R)-1-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

The InChIKey is XLIKMKMPCFFSIV-GOSISDBHSA-N. The full InChI is InChI=1S/C25H18F6N4O4S/c26-16-10-13(25(29,30)31)4-6-17(16)33-24(37)34-18-8-9-35(23(18)36)19-7-5-14(20(27)21(19)28)15-3-1-2-12-11-32-40(38,39)22(12)15/h1-7,10,18,32H,8-9,11H2,(H2,33,34,37)/t18-/m1/s1.

What are the key properties of 1-[(3R)-1-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

1-[(3R)-1-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 584.50 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 139455040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).