methyl 4-(3,4-difluorophenyl)-3-[[1-[4-(2-fluorophenyl)-4-isocyanocyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate

C29H29F3N4O5 — CID 20668605

About methyl 4-(3,4-difluorophenyl)-3-[[1-[4-(2-fluorophenyl)-4-isocyanocyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-3-[[1-[4-(2-fluorophenyl)-4-isocyanocyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate (PubChem CID 20668605) has the molecular formula C29H29F3N4O5 and a molecular weight of 570.57 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[[1-[4-(2-fluorophenyl)-4-isocyanocyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-3-[[1-[4-(2-fluorophenyl)-4-isocyanocyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate
• PubChem CID: 20668605
• Molecular Formula: C29H29F3N4O5
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.21
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-3-[[1-[4-(2-fluorophenyl)-4-isocyanocyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate
• SMILES: [C-]#[N+]C1(c2ccccc2F)CCC(N2CCC(NC(=O)N3C(=O)OC(C(=O)OC)C3c3ccc(F)c(F)c3)C2)CC1
• InChI: InChI=1S/C29H29F3N4O5/c1-33-29(20-5-3-4-6-21(20)30)12-9-19(10-13-29)35-14-11-18(16-35)34-27(38)36-24(17-7-8-22(31)23(32)15-17)25(26(37)40-2)41-28(36)39/h3-8,15,18-19,24-25H,9-14,16H2,2H3,(H,34,38)
• InChIKey: PJFVKJGAZUJIBN-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 92.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[[1-[4-(2-fluorophenyl)-4-isocyanocyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[[1-[4-(2-fluorophenyl)-4-isocyanocyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate (CID 20668605) is methyl 4-(3,4-difluorophenyl)-3-[[1-[4-(2-fluorophenyl)-4-isocyanocyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-3-[[1-[4-(2-fluorophenyl)-4-isocyanocyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[[1-[4-(2-fluorophenyl)-4-isocyanocyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate is [C-]#[N+]C1(c2ccccc2F)CCC(N2CCC(NC(=O)N3C(=O)OC(C(=O)OC)C3c3ccc(F)c(F)c3)C2)CC1.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-3-[[1-[4-(2-fluorophenyl)-4-isocyanocyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate?

The InChIKey is PJFVKJGAZUJIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O5/c1-33-29(20-5-3-4-6-21(20)30)12-9-19(10-13-29)35-14-11-18(16-35)34-27(38)36-24(17-7-8-22(31)23(32)15-17)25(26(37)40-2)41-28(36)39/h3-8,15,18-19,24-25H,9-14,16H2,2H3,(H,34,38).

What are the key properties of methyl 4-(3,4-difluorophenyl)-3-[[1-[4-(2-fluorophenyl)-4-isocyanocyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate?

methyl 4-(3,4-difluorophenyl)-3-[[1-[4-(2-fluorophenyl)-4-isocyanocyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate has a molecular weight of 570.57 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-3-[[1-[4-(2-fluorophenyl)-4-isocyanocyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 20668605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).