1-[4-[[2-amino-1-(2,4-difluorophenyl)ethyl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl carbamate

C26H26F4N4O6 — CID 174982871

About 1-[4-[[2-amino-1-(2,4-difluorophenyl)ethyl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl carbamate

1-[4-[[2-amino-1-(2,4-difluorophenyl)ethyl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl carbamate (PubChem CID 174982871) has the molecular formula C26H26F4N4O6 and a molecular weight of 566.51 g/mol. Its IUPAC name is 1-[4-[[2-amino-1-(2,4-difluorophenyl)ethyl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl carbamate.

Molecular Properties

• Compound Name: 1-[4-[[2-amino-1-(2,4-difluorophenyl)ethyl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl carbamate
• PubChem CID: 174982871
• Molecular Formula: C26H26F4N4O6
• Molecular Weight: 566.51 g/mol
• Exact Mass: 566.18
• IUPAC Name: 1-[4-[[2-amino-1-(2,4-difluorophenyl)ethyl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl carbamate
• SMILES: CC(OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NC(CN)c1ccc(F)cc1F
• InChI: InChI=1S/C26H26F4N4O6/c1-12(38-26(32)36)22-21(23(35)33-18(10-31)16-6-5-15(27)9-17(16)28)34-24(40-22)14-4-7-19(39-25(29)30)20(8-14)37-11-13-2-3-13/h4-9,12-13,18,25H,2-3,10-11,31H2,1H3,(H2,32,36)(H,33,35)
• InChIKey: VHTKNUMUBPECPC-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 151.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-amino-1-(2,4-difluorophenyl)ethyl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl carbamate?

The IUPAC name of 1-[4-[[2-amino-1-(2,4-difluorophenyl)ethyl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl carbamate (CID 174982871) is 1-[4-[[2-amino-1-(2,4-difluorophenyl)ethyl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl carbamate.

What is the SMILES notation for 1-[4-[[2-amino-1-(2,4-difluorophenyl)ethyl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl carbamate?

The canonical SMILES for 1-[4-[[2-amino-1-(2,4-difluorophenyl)ethyl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl carbamate is CC(OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NC(CN)c1ccc(F)cc1F.

What is the InChIKey of 1-[4-[[2-amino-1-(2,4-difluorophenyl)ethyl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl carbamate?

The InChIKey is VHTKNUMUBPECPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O6/c1-12(38-26(32)36)22-21(23(35)33-18(10-31)16-6-5-15(27)9-17(16)28)34-24(40-22)14-4-7-19(39-25(29)30)20(8-14)37-11-13-2-3-13/h4-9,12-13,18,25H,2-3,10-11,31H2,1H3,(H2,32,36)(H,33,35).

What are the key properties of 1-[4-[[2-amino-1-(2,4-difluorophenyl)ethyl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl carbamate?

1-[4-[[2-amino-1-(2,4-difluorophenyl)ethyl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl carbamate has a molecular weight of 566.51 g/mol, XLogP of 4.60, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-amino-1-(2,4-difluorophenyl)ethyl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl carbamate is sourced from PubChem (CID 174982871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).