1-[2-[4-(difluoromethoxy)-3-[5-(dimethylamino)-5-oxopentoxy]phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]ethyl carbamate

C28H30F4N4O7 — CID 174982996

About 1-[2-[4-(difluoromethoxy)-3-[5-(dimethylamino)-5-oxopentoxy]phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]ethyl carbamate

1-[2-[4-(difluoromethoxy)-3-[5-(dimethylamino)-5-oxopentoxy]phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]ethyl carbamate (PubChem CID 174982996) has the molecular formula C28H30F4N4O7 and a molecular weight of 610.56 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)-3-[5-(dimethylamino)-5-oxopentoxy]phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]ethyl carbamate.

Molecular Properties

• Compound Name: 1-[2-[4-(difluoromethoxy)-3-[5-(dimethylamino)-5-oxopentoxy]phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]ethyl carbamate
• PubChem CID: 174982996
• Molecular Formula: C28H30F4N4O7
• Molecular Weight: 610.56 g/mol
• Exact Mass: 610.21
• IUPAC Name: 1-[2-[4-(difluoromethoxy)-3-[5-(dimethylamino)-5-oxopentoxy]phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]ethyl carbamate
• SMILES: CC(OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCCCCC(=O)N(C)C)c2)nc1C(=O)NCc1ccc(F)cc1F
• InChI: InChI=1S/C28H30F4N4O7/c1-15(41-28(33)39)24-23(25(38)34-14-17-7-9-18(29)13-19(17)30)35-26(43-24)16-8-10-20(42-27(31)32)21(12-16)40-11-5-4-6-22(37)36(2)3/h7-10,12-13,15,27H,4-6,11,14H2,1-3H3,(H2,33,39)(H,34,38)
• InChIKey: RPEDHMIBQYSRPO-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 146.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.56
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-(difluoromethoxy)-3-[5-(dimethylamino)-5-oxopentoxy]phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]ethyl carbamate (CID 174982996) is 1-[2-[4-(difluoromethoxy)-3-[5-(dimethylamino)-5-oxopentoxy]phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]ethyl carbamate.

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

The canonical SMILES for 1-[2-[4-(difluoromethoxy)-3-[5-(dimethylamino)-5-oxopentoxy]phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]ethyl carbamate is CC(OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCCCCC(=O)N(C)C)c2)nc1C(=O)NCc1ccc(F)cc1F.

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

The InChIKey is RPEDHMIBQYSRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O7/c1-15(41-28(33)39)24-23(25(38)34-14-17-7-9-18(29)13-19(17)30)35-26(43-24)16-8-10-20(42-27(31)32)21(12-16)40-11-5-4-6-22(37)36(2)3/h7-10,12-13,15,27H,4-6,11,14H2,1-3H3,(H2,33,39)(H,34,38).

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

1-[2-[4-(difluoromethoxy)-3-[5-(dimethylamino)-5-oxopentoxy]phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]ethyl carbamate has a molecular weight of 610.56 g/mol, XLogP of 4.94, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(difluoromethoxy)-3-[5-(dimethylamino)-5-oxopentoxy]phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]ethyl carbamate is sourced from PubChem (CID 174982996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).