1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone

C26H24Cl2F4N2O2 — CID 158087129

About 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone

1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone (PubChem CID 158087129) has the molecular formula C26H24Cl2F4N2O2 and a molecular weight of 543.39 g/mol. Its IUPAC name is 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone
• PubChem CID: 158087129
• Molecular Formula: C26H24Cl2F4N2O2
• Molecular Weight: 543.39 g/mol
• Exact Mass: 542.12
• IUPAC Name: 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone
• SMILES: CC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1F
• InChI: InChI=1S/C26H24Cl2F4N2O2/c1-13-8-15(26(30,31)32)9-23-19(13)10-16(33(23)3)11-20-21(27)5-4-18(24(20)28)25(36)34-7-6-17(14(2)35)22(29)12-34/h4-5,8-10,17,22H,6-7,11-12H2,1-3H3
• InChIKey: IXWWSFYGUMHJKC-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 42.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.39
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone?

The IUPAC name of 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone (CID 158087129) is 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone.

What is the SMILES notation for 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone?

The canonical SMILES for 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone is CC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1F.

What is the InChIKey of 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone?

The InChIKey is IXWWSFYGUMHJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F4N2O2/c1-13-8-15(26(30,31)32)9-23-19(13)10-16(33(23)3)11-20-21(27)5-4-18(24(20)28)25(36)34-7-6-17(14(2)35)22(29)12-34/h4-5,8-10,17,22H,6-7,11-12H2,1-3H3.

What are the key properties of 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone?

1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone has a molecular weight of 543.39 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone is sourced from PubChem (CID 158087129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).