5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane

C34H35FN2O3 — CID 158921899

About 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane

5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane (PubChem CID 158921899) has the molecular formula C34H35FN2O3 and a molecular weight of 538.66 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane
• PubChem CID: 158921899
• Molecular Formula: C34H35FN2O3
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.26
• IUPAC Name: 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane
• SMILES: C.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1CC=CC(=O)O1
• InChI: InChI=1S/C33H31FN2O3.CH4/c1-22(2)31-30(33(38)35-26-12-7-4-8-13-26)29(23-10-5-3-6-11-23)32(24-16-18-25(34)19-17-24)36(31)21-20-27-14-9-15-28(37)39-27;/h3-13,15-19,22,27H,14,20-21H2,1-2H3,(H,35,38);1H4/t27-;/m0./s1
• InChIKey: JHXXYWKHYQPFTO-YCBFMBTMSA-N
• XLogP: 8.23
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane?

The IUPAC name of 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane (CID 158921899) is 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane.

What is the SMILES notation for 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane?

The canonical SMILES for 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane is C.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1CC=CC(=O)O1.

What is the InChIKey of 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane?

The InChIKey is JHXXYWKHYQPFTO-YCBFMBTMSA-N. The full InChI is InChI=1S/C33H31FN2O3.CH4/c1-22(2)31-30(33(38)35-26-12-7-4-8-13-26)29(23-10-5-3-6-11-23)32(24-16-18-25(34)19-17-24)36(31)21-20-27-14-9-15-28(37)39-27;/h3-13,15-19,22,27H,14,20-21H2,1-2H3,(H,35,38);1H4/t27-;/m0./s1.

What are the key properties of 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane?

5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane has a molecular weight of 538.66 g/mol, XLogP of 8.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane is sourced from PubChem (CID 158921899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).