1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]urea

C23H19F5N4O3S — CID 142493731

About 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]urea

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]urea (PubChem CID 142493731) has the molecular formula C23H19F5N4O3S and a molecular weight of 526.49 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]urea
• PubChem CID: 142493731
• Molecular Formula: C23H19F5N4O3S
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.11
• IUPAC Name: 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]urea
• SMILES: COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3nc4c(C(F)(F)F)cccc4s3)CC2)c(F)c1
• InChI: InChI=1S/C23H19F5N4O3S/c1-35-10-7-13(24)16(14(25)8-10)11-9-29-19(33)17(11)31-21(34)32-22(5-6-22)20-30-18-12(23(26,27)28)3-2-4-15(18)36-20/h2-4,7-8,11,17H,5-6,9H2,1H3,(H,29,33)(H2,31,32,34)/t11-,17-/m0/s1
• InChIKey: XKRPQVRBGCPQMZ-GTNSWQLSSA-N
• XLogP: 4.17
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]urea?

The IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]urea (CID 142493731) is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]urea.

What is the SMILES notation for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]urea?

The canonical SMILES for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]urea is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3nc4c(C(F)(F)F)cccc4s3)CC2)c(F)c1.

What is the InChIKey of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]urea?

The InChIKey is XKRPQVRBGCPQMZ-GTNSWQLSSA-N. The full InChI is InChI=1S/C23H19F5N4O3S/c1-35-10-7-13(24)16(14(25)8-10)11-9-29-19(33)17(11)31-21(34)32-22(5-6-22)20-30-18-12(23(26,27)28)3-2-4-15(18)36-20/h2-4,7-8,11,17H,5-6,9H2,1H3,(H,29,33)(H2,31,32,34)/t11-,17-/m0/s1.

What are the key properties of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]urea?

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]urea has a molecular weight of 526.49 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]urea is sourced from PubChem (CID 142493731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).