methyl N-[3-[3-[3-[(3-fluorophenyl)methylamino]-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzoyl]carbamate

C30H32FN5O4 — CID 143133096

About methyl N-[3-[3-[3-[(3-fluorophenyl)methylamino]-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzoyl]carbamate

methyl N-[3-[3-[3-[(3-fluorophenyl)methylamino]-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzoyl]carbamate (PubChem CID 143133096) has the molecular formula C30H32FN5O4 and a molecular weight of 545.62 g/mol. Its IUPAC name is methyl N-[3-[3-[3-[(3-fluorophenyl)methylamino]-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzoyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[3-[3-[(3-fluorophenyl)methylamino]-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzoyl]carbamate
• PubChem CID: 143133096
• Molecular Formula: C30H32FN5O4
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.24
• IUPAC Name: methyl N-[3-[3-[3-[(3-fluorophenyl)methylamino]-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzoyl]carbamate
• SMILES: COC(=O)NC(=O)c1cccc(-c2nc(-c3ccc(N(C)CCC(C)C)c(NCc4cccc(F)c4)c3)no2)c1
• InChI: InChI=1S/C30H32FN5O4/c1-19(2)13-14-36(3)26-12-11-21(17-25(26)32-18-20-7-5-10-24(31)15-20)27-33-29(40-35-27)23-9-6-8-22(16-23)28(37)34-30(38)39-4/h5-12,15-17,19,32H,13-14,18H2,1-4H3,(H,34,37,38)
• InChIKey: RIOJCMUZKHKPKO-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 109.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-[3-[(3-fluorophenyl)methylamino]-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzoyl]carbamate?

The IUPAC name of methyl N-[3-[3-[3-[(3-fluorophenyl)methylamino]-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzoyl]carbamate (CID 143133096) is methyl N-[3-[3-[3-[(3-fluorophenyl)methylamino]-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzoyl]carbamate.

What is the SMILES notation for methyl N-[3-[3-[3-[(3-fluorophenyl)methylamino]-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzoyl]carbamate?

The canonical SMILES for methyl N-[3-[3-[3-[(3-fluorophenyl)methylamino]-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzoyl]carbamate is COC(=O)NC(=O)c1cccc(-c2nc(-c3ccc(N(C)CCC(C)C)c(NCc4cccc(F)c4)c3)no2)c1.

What is the InChIKey of methyl N-[3-[3-[3-[(3-fluorophenyl)methylamino]-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzoyl]carbamate?

The InChIKey is RIOJCMUZKHKPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O4/c1-19(2)13-14-36(3)26-12-11-21(17-25(26)32-18-20-7-5-10-24(31)15-20)27-33-29(40-35-27)23-9-6-8-22(16-23)28(37)34-30(38)39-4/h5-12,15-17,19,32H,13-14,18H2,1-4H3,(H,34,37,38).

What are the key properties of methyl N-[3-[3-[3-[(3-fluorophenyl)methylamino]-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzoyl]carbamate?

methyl N-[3-[3-[3-[(3-fluorophenyl)methylamino]-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzoyl]carbamate has a molecular weight of 545.62 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[3-[3-[(3-fluorophenyl)methylamino]-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzoyl]carbamate is sourced from PubChem (CID 143133096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).