[2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone

C25H22Cl3F3N2O2 — CID 146493670

About [2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone

[2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone (PubChem CID 146493670) has the molecular formula C25H22Cl3F3N2O2 and a molecular weight of 545.82 g/mol. Its IUPAC name is [2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone
• PubChem CID: 146493670
• Molecular Formula: C25H22Cl3F3N2O2
• Molecular Weight: 545.82 g/mol
• Exact Mass: 544.07
• IUPAC Name: [2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone
• SMILES: C=C(O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3ccc4cc(C(F)(F)F)cc(Cl)c43)c2Cl)CC1
• InChI: InChI=1S/C25H22Cl3F3N2O2/c1-14(34)10-15-4-7-32(8-5-15)24(35)18-2-3-20(26)19(22(18)28)13-33-9-6-16-11-17(25(29,30)31)12-21(27)23(16)33/h2-3,6,9,11-12,15,34H,1,4-5,7-8,10,13H2
• InChIKey: DFRULEVOFUFBFO-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 45.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.82
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone?

The IUPAC name of [2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone (CID 146493670) is [2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone.

What is the SMILES notation for [2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone?

The canonical SMILES for [2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone is C=C(O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3ccc4cc(C(F)(F)F)cc(Cl)c43)c2Cl)CC1.

What is the InChIKey of [2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone?

The InChIKey is DFRULEVOFUFBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl3F3N2O2/c1-14(34)10-15-4-7-32(8-5-15)24(35)18-2-3-20(26)19(22(18)28)13-33-9-6-16-11-17(25(29,30)31)12-21(27)23(16)33/h2-3,6,9,11-12,15,34H,1,4-5,7-8,10,13H2.

What are the key properties of [2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone?

[2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone has a molecular weight of 545.82 g/mol, XLogP of 7.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone is sourced from PubChem (CID 146493670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).