[5-[2,5-bis(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-(2-hydroxy-2-phenylpropyl)carbamate

C28H28F6N2O5 — CID 87659419

About [5-[2,5-bis(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-(2-hydroxy-2-phenylpropyl)carbamate

[5-[2,5-bis(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-(2-hydroxy-2-phenylpropyl)carbamate (PubChem CID 87659419) has the molecular formula C28H28F6N2O5 and a molecular weight of 586.53 g/mol. Its IUPAC name is [5-[2,5-bis(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-(2-hydroxy-2-phenylpropyl)carbamate.

Molecular Properties

• Compound Name: [5-[2,5-bis(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-(2-hydroxy-2-phenylpropyl)carbamate
• PubChem CID: 87659419
• Molecular Formula: C28H28F6N2O5
• Molecular Weight: 586.53 g/mol
• Exact Mass: 586.19
• IUPAC Name: [5-[2,5-bis(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-(2-hydroxy-2-phenylpropyl)carbamate
• SMILES: Cc1c(OC(=O)NCC(C)(O)c2ccccc2)cc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)n1CC1COCCO1
• InChI: InChI=1S/C28H28F6N2O5/c1-17-24(41-25(37)35-16-26(2,38)18-6-4-3-5-7-18)13-23(36(17)14-20-15-39-10-11-40-20)21-12-19(27(29,30)31)8-9-22(21)28(32,33)34/h3-9,12-13,20,38H,10-11,14-16H2,1-2H3,(H,35,37)
• InChIKey: FJPLVSXQHNZTPY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 81.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.53
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-[2,5-bis(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-(2-hydroxy-2-phenylpropyl)carbamate?

The IUPAC name of [5-[2,5-bis(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-(2-hydroxy-2-phenylpropyl)carbamate (CID 87659419) is [5-[2,5-bis(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-(2-hydroxy-2-phenylpropyl)carbamate.

What is the SMILES notation for [5-[2,5-bis(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-(2-hydroxy-2-phenylpropyl)carbamate?

The canonical SMILES for [5-[2,5-bis(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-(2-hydroxy-2-phenylpropyl)carbamate is Cc1c(OC(=O)NCC(C)(O)c2ccccc2)cc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)n1CC1COCCO1.

What is the InChIKey of [5-[2,5-bis(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-(2-hydroxy-2-phenylpropyl)carbamate?

The InChIKey is FJPLVSXQHNZTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N2O5/c1-17-24(41-25(37)35-16-26(2,38)18-6-4-3-5-7-18)13-23(36(17)14-20-15-39-10-11-40-20)21-12-19(27(29,30)31)8-9-22(21)28(32,33)34/h3-9,12-13,20,38H,10-11,14-16H2,1-2H3,(H,35,37).

What are the key properties of [5-[2,5-bis(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-(2-hydroxy-2-phenylpropyl)carbamate?

[5-[2,5-bis(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-(2-hydroxy-2-phenylpropyl)carbamate has a molecular weight of 586.53 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2,5-bis(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-(2-hydroxy-2-phenylpropyl)carbamate is sourced from PubChem (CID 87659419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).