[1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[(4-ethoxy-2-fluorobenzoyl)amino]methyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate

C31H36F3N3O7 — CID 175163607

About [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[(4-ethoxy-2-fluorobenzoyl)amino]methyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate

[1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[(4-ethoxy-2-fluorobenzoyl)amino]methyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate (PubChem CID 175163607) has the molecular formula C31H36F3N3O7 and a molecular weight of 619.64 g/mol. Its IUPAC name is [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[(4-ethoxy-2-fluorobenzoyl)amino]methyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate.

Molecular Properties

• Compound Name: [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[(4-ethoxy-2-fluorobenzoyl)amino]methyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
• PubChem CID: 175163607
• Molecular Formula: C31H36F3N3O7
• Molecular Weight: 619.64 g/mol
• Exact Mass: 619.25
• IUPAC Name: [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[(4-ethoxy-2-fluorobenzoyl)amino]methyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
• SMILES: CCOc1ccc(C(=O)NCc2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2C(CC(C)(C)C)OC(N)=O)c(F)c1
• InChI: InChI=1S/C31H36F3N3O7/c1-5-40-19-9-10-20(21(32)13-19)27(38)36-15-22-26(25(43-30(35)39)14-31(2,3)4)44-28(37-22)18-8-11-23(42-29(33)34)24(12-18)41-16-17-6-7-17/h8-13,17,25,29H,5-7,14-16H2,1-4H3,(H2,35,39)(H,36,38)
• InChIKey: SKXMSHYWQOOZEL-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 135.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.64
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[(4-ethoxy-2-fluorobenzoyl)amino]methyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The IUPAC name of [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[(4-ethoxy-2-fluorobenzoyl)amino]methyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate (CID 175163607) is [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[(4-ethoxy-2-fluorobenzoyl)amino]methyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate.

What is the SMILES notation for [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[(4-ethoxy-2-fluorobenzoyl)amino]methyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The canonical SMILES for [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[(4-ethoxy-2-fluorobenzoyl)amino]methyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate is CCOc1ccc(C(=O)NCc2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2C(CC(C)(C)C)OC(N)=O)c(F)c1.

What is the InChIKey of [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[(4-ethoxy-2-fluorobenzoyl)amino]methyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The InChIKey is SKXMSHYWQOOZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O7/c1-5-40-19-9-10-20(21(32)13-19)27(38)36-15-22-26(25(43-30(35)39)14-31(2,3)4)44-28(37-22)18-8-11-23(42-29(33)34)24(12-18)41-16-17-6-7-17/h8-13,17,25,29H,5-7,14-16H2,1-4H3,(H2,35,39)(H,36,38).

What are the key properties of [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[(4-ethoxy-2-fluorobenzoyl)amino]methyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

[1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[(4-ethoxy-2-fluorobenzoyl)amino]methyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate has a molecular weight of 619.64 g/mol, XLogP of 6.77, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[(4-ethoxy-2-fluorobenzoyl)amino]methyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 175163607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).