1-[2-[6-[[5-(hydroxymethyl)-2-methyl-4-methylsulfonylphenyl]methylidene]-4-methyl-7-propan-2-yl-3,7-dihydro-2H-azepin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone

C27H32F3N3O4S — CID 123417400

About 1-[2-[6-[[5-(hydroxymethyl)-2-methyl-4-methylsulfonylphenyl]methylidene]-4-methyl-7-propan-2-yl-3,7-dihydro-2H-azepin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone

1-[2-[6-[[5-(hydroxymethyl)-2-methyl-4-methylsulfonylphenyl]methylidene]-4-methyl-7-propan-2-yl-3,7-dihydro-2H-azepin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone (PubChem CID 123417400) has the molecular formula C27H32F3N3O4S and a molecular weight of 551.63 g/mol. Its IUPAC name is 1-[2-[6-[[5-(hydroxymethyl)-2-methyl-4-methylsulfonylphenyl]methylidene]-4-methyl-7-propan-2-yl-3,7-dihydro-2H-azepin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[6-[[5-(hydroxymethyl)-2-methyl-4-methylsulfonylphenyl]methylidene]-4-methyl-7-propan-2-yl-3,7-dihydro-2H-azepin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
• PubChem CID: 123417400
• Molecular Formula: C27H32F3N3O4S
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.21
• IUPAC Name: 1-[2-[6-[[5-(hydroxymethyl)-2-methyl-4-methylsulfonylphenyl]methylidene]-4-methyl-7-propan-2-yl-3,7-dihydro-2H-azepin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
• SMILES: CC(=O)c1cnc(N2CCC(C)=CC(=Cc3cc(CO)c(S(C)(=O)=O)cc3C)C2C(C)C)nc1C(F)(F)F
• InChI: InChI=1S/C27H32F3N3O4S/c1-15(2)24-20(11-19-12-21(14-34)23(10-17(19)4)38(6,36)37)9-16(3)7-8-33(24)26-31-13-22(18(5)35)25(32-26)27(28,29)30/h9-13,15,24,34H,7-8,14H2,1-6H3
• InChIKey: XPMQWTCPXBCLNA-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 100.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[[5-(hydroxymethyl)-2-methyl-4-methylsulfonylphenyl]methylidene]-4-methyl-7-propan-2-yl-3,7-dihydro-2H-azepin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?

The IUPAC name of 1-[2-[6-[[5-(hydroxymethyl)-2-methyl-4-methylsulfonylphenyl]methylidene]-4-methyl-7-propan-2-yl-3,7-dihydro-2H-azepin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone (CID 123417400) is 1-[2-[6-[[5-(hydroxymethyl)-2-methyl-4-methylsulfonylphenyl]methylidene]-4-methyl-7-propan-2-yl-3,7-dihydro-2H-azepin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone.

What is the SMILES notation for 1-[2-[6-[[5-(hydroxymethyl)-2-methyl-4-methylsulfonylphenyl]methylidene]-4-methyl-7-propan-2-yl-3,7-dihydro-2H-azepin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?

The canonical SMILES for 1-[2-[6-[[5-(hydroxymethyl)-2-methyl-4-methylsulfonylphenyl]methylidene]-4-methyl-7-propan-2-yl-3,7-dihydro-2H-azepin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone is CC(=O)c1cnc(N2CCC(C)=CC(=Cc3cc(CO)c(S(C)(=O)=O)cc3C)C2C(C)C)nc1C(F)(F)F.

What is the InChIKey of 1-[2-[6-[[5-(hydroxymethyl)-2-methyl-4-methylsulfonylphenyl]methylidene]-4-methyl-7-propan-2-yl-3,7-dihydro-2H-azepin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?

The InChIKey is XPMQWTCPXBCLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O4S/c1-15(2)24-20(11-19-12-21(14-34)23(10-17(19)4)38(6,36)37)9-16(3)7-8-33(24)26-31-13-22(18(5)35)25(32-26)27(28,29)30/h9-13,15,24,34H,7-8,14H2,1-6H3.

What are the key properties of 1-[2-[6-[[5-(hydroxymethyl)-2-methyl-4-methylsulfonylphenyl]methylidene]-4-methyl-7-propan-2-yl-3,7-dihydro-2H-azepin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?

1-[2-[6-[[5-(hydroxymethyl)-2-methyl-4-methylsulfonylphenyl]methylidene]-4-methyl-7-propan-2-yl-3,7-dihydro-2H-azepin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone has a molecular weight of 551.63 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-[[5-(hydroxymethyl)-2-methyl-4-methylsulfonylphenyl]methylidene]-4-methyl-7-propan-2-yl-3,7-dihydro-2H-azepin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 123417400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).