[2-[3-[(3-hydroxy-1-methylazepan-4-yl)methyl]-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C27H27F7N4O4 — CID 171837243

About [2-[3-[(3-hydroxy-1-methylazepan-4-yl)methyl]-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-[3-[(3-hydroxy-1-methylazepan-4-yl)methyl]-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171837243) has the molecular formula C27H27F7N4O4 and a molecular weight of 604.52 g/mol. Its IUPAC name is [2-[3-[(3-hydroxy-1-methylazepan-4-yl)methyl]-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[3-[(3-hydroxy-1-methylazepan-4-yl)methyl]-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• PubChem CID: 171837243
• Molecular Formula: C27H27F7N4O4
• Molecular Weight: 604.52 g/mol
• Exact Mass: 604.19
• IUPAC Name: [2-[3-[(3-hydroxy-1-methylazepan-4-yl)methyl]-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• SMILES: CN1CCCC(Cn2ccn(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3OC(=O)N(C)c3ccc(F)cc3)c2=O)C(O)C1
• InChI: InChI=1S/C27H27F7N4O4/c1-35-9-3-4-16(22(39)15-35)14-37-10-11-38(24(37)40)21-13-17(26(29,30)31)12-20(27(32,33)34)23(21)42-25(41)36(2)19-7-5-18(28)6-8-19/h5-8,10-13,16,22,39H,3-4,9,14-15H2,1-2H3
• InChIKey: DMTGWXYCRDHPNB-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.52
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(3-hydroxy-1-methylazepan-4-yl)methyl]-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The IUPAC name of [2-[3-[(3-hydroxy-1-methylazepan-4-yl)methyl]-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171837243) is [2-[3-[(3-hydroxy-1-methylazepan-4-yl)methyl]-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

What is the SMILES notation for [2-[3-[(3-hydroxy-1-methylazepan-4-yl)methyl]-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The canonical SMILES for [2-[3-[(3-hydroxy-1-methylazepan-4-yl)methyl]-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CN1CCCC(Cn2ccn(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3OC(=O)N(C)c3ccc(F)cc3)c2=O)C(O)C1.

What is the InChIKey of [2-[3-[(3-hydroxy-1-methylazepan-4-yl)methyl]-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The InChIKey is DMTGWXYCRDHPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F7N4O4/c1-35-9-3-4-16(22(39)15-35)14-37-10-11-38(24(37)40)21-13-17(26(29,30)31)12-20(27(32,33)34)23(21)42-25(41)36(2)19-7-5-18(28)6-8-19/h5-8,10-13,16,22,39H,3-4,9,14-15H2,1-2H3.

What are the key properties of [2-[3-[(3-hydroxy-1-methylazepan-4-yl)methyl]-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

[2-[3-[(3-hydroxy-1-methylazepan-4-yl)methyl]-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 604.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[(3-hydroxy-1-methylazepan-4-yl)methyl]-2-oxoimidazol-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171837243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).