1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]propan-1-one

C30H29ClF3N3O2 — CID 10053419

About 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]propan-1-one

1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]propan-1-one (PubChem CID 10053419) has the molecular formula C30H29ClF3N3O2 and a molecular weight of 556.03 g/mol. Its IUPAC name is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]propan-1-one
• PubChem CID: 10053419
• Molecular Formula: C30H29ClF3N3O2
• Molecular Weight: 556.03 g/mol
• Exact Mass: 555.19
• IUPAC Name: 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]propan-1-one
• SMILES: Cn1c(-c2ccc(C(F)(F)F)cn2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)ccc21
• InChI: InChI=1S/C30H29ClF3N3O2/c1-36-26-11-8-22(31)17-24(26)23(28(36)25-10-7-21(19-35-25)30(32,33)34)9-12-27(38)37-15-13-29(39,14-16-37)18-20-5-3-2-4-6-20/h2-8,10-11,17,19,39H,9,12-16,18H2,1H3
• InChIKey: PEMJICDBBJDNIA-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.03
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]propan-1-one?

The IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]propan-1-one (CID 10053419) is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]propan-1-one.

What is the SMILES notation for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]propan-1-one?

The canonical SMILES for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]propan-1-one is Cn1c(-c2ccc(C(F)(F)F)cn2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)ccc21.

What is the InChIKey of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]propan-1-one?

The InChIKey is PEMJICDBBJDNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N3O2/c1-36-26-11-8-22(31)17-24(26)23(28(36)25-10-7-21(19-35-25)30(32,33)34)9-12-27(38)37-15-13-29(39,14-16-37)18-20-5-3-2-4-6-20/h2-8,10-11,17,19,39H,9,12-16,18H2,1H3.

What are the key properties of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]propan-1-one?

1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]propan-1-one has a molecular weight of 556.03 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]propan-1-one is sourced from PubChem (CID 10053419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).