1-cyclopropylsulfonyl-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-3H-pyridin-6-one

C28H32F6N2O4S — CID 122511010

About 1-cyclopropylsulfonyl-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-3H-pyridin-6-one

1-cyclopropylsulfonyl-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-3H-pyridin-6-one (PubChem CID 122511010) has the molecular formula C28H32F6N2O4S and a molecular weight of 606.63 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-3H-pyridin-6-one.

Molecular Properties

• Compound Name: 1-cyclopropylsulfonyl-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-3H-pyridin-6-one
• PubChem CID: 122511010
• Molecular Formula: C28H32F6N2O4S
• Molecular Weight: 606.63 g/mol
• Exact Mass: 606.20
• IUPAC Name: 1-cyclopropylsulfonyl-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-3H-pyridin-6-one
• SMILES: CC(C)n1ccc(C2=CC(=O)N(S(=O)(=O)C3CC3)C(c3ccc(OCCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)c1
• InChI: InChI=1S/C28H32F6N2O4S/c1-19(2)35-14-12-20(18-35)21-16-25(37)36(41(38,39)24-10-11-24)26(17-21,28(32,33)34)22-6-8-23(9-7-22)40-15-5-3-4-13-27(29,30)31/h6-9,12,14,16,18-19,24H,3-5,10-11,13,15,17H2,1-2H3
• InChIKey: XFNHVRNZPFXQGN-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 68.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-3H-pyridin-6-one?

The IUPAC name of 1-cyclopropylsulfonyl-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-3H-pyridin-6-one (CID 122511010) is 1-cyclopropylsulfonyl-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-3H-pyridin-6-one.

What is the SMILES notation for 1-cyclopropylsulfonyl-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-3H-pyridin-6-one?

The canonical SMILES for 1-cyclopropylsulfonyl-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-3H-pyridin-6-one is CC(C)n1ccc(C2=CC(=O)N(S(=O)(=O)C3CC3)C(c3ccc(OCCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)c1.

What is the InChIKey of 1-cyclopropylsulfonyl-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-3H-pyridin-6-one?

The InChIKey is XFNHVRNZPFXQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6N2O4S/c1-19(2)35-14-12-20(18-35)21-16-25(37)36(41(38,39)24-10-11-24)26(17-21,28(32,33)34)22-6-8-23(9-7-22)40-15-5-3-4-13-27(29,30)31/h6-9,12,14,16,18-19,24H,3-5,10-11,13,15,17H2,1-2H3.

What are the key properties of 1-cyclopropylsulfonyl-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-3H-pyridin-6-one?

1-cyclopropylsulfonyl-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-3H-pyridin-6-one has a molecular weight of 606.63 g/mol, XLogP of 7.14, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropylsulfonyl-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-3H-pyridin-6-one is sourced from PubChem (CID 122511010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).