[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate

C24H28F4N2O4 — CID 69018472

About [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate

[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate (PubChem CID 69018472) has the molecular formula C24H28F4N2O4 and a molecular weight of 484.49 g/mol. Its IUPAC name is [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate.

Molecular Properties

• Compound Name: [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
• PubChem CID: 69018472
• Molecular Formula: C24H28F4N2O4
• Molecular Weight: 484.49 g/mol
• Exact Mass: 484.20
• IUPAC Name: [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
• SMILES: Cc1c(OC(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)ccc2F)n1C[C@@H]1CCCO1
• InChI: InChI=1S/C24H28F4N2O4/c1-14-22(34-23(32)29-19-6-2-3-7-21(19)31)12-20(30(14)13-16-5-4-10-33-16)17-11-15(24(26,27)28)8-9-18(17)25/h8-9,11-12,16,19,21,31H,2-7,10,13H2,1H3,(H,29,32)/t16-,19+,21+/m0/s1
• InChIKey: XYDVDRVOUCVCII-LDQXTDLNSA-N
• XLogP: 5.19
• TPSA: 72.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.49
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?

The IUPAC name of [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate (CID 69018472) is [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate.

What is the SMILES notation for [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?

The canonical SMILES for [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate is Cc1c(OC(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)ccc2F)n1C[C@@H]1CCCO1.

What is the InChIKey of [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?

The InChIKey is XYDVDRVOUCVCII-LDQXTDLNSA-N. The full InChI is InChI=1S/C24H28F4N2O4/c1-14-22(34-23(32)29-19-6-2-3-7-21(19)31)12-20(30(14)13-16-5-4-10-33-16)17-11-15(24(26,27)28)8-9-18(17)25/h8-9,11-12,16,19,21,31H,2-7,10,13H2,1H3,(H,29,32)/t16-,19+,21+/m0/s1.

What are the key properties of [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?

[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate has a molecular weight of 484.49 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 69018472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).