1-[4-[[2,4-dichloro-8-[5-[[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone

C48H40Cl4F6N6O5 — CID 129035419

About 1-[4-[[2,4-dichloro-8-[5-[[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone

1-[4-[[2,4-dichloro-8-[5-[[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone (PubChem CID 129035419) has the molecular formula C48H40Cl4F6N6O5 and a molecular weight of 1036.68 g/mol. Its IUPAC name is 1-[4-[[2,4-dichloro-8-[5-[[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[2,4-dichloro-8-[5-[[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone
• PubChem CID: 129035419
• Molecular Formula: C48H40Cl4F6N6O5
• Molecular Weight: 1036.68 g/mol
• Exact Mass: 1034.17
• IUPAC Name: 1-[4-[[2,4-dichloro-8-[5-[[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(C(O)(c2ccccc2)c2cc(-c3ncc(C(O)(c4ccc(C(F)(F)F)nc4)c4ccc5nc(Cl)c(OCC(F)(F)F)c(Cl)c5c4)n3C)c3nc(Cl)c(OC(C)C)c(Cl)c3c2)CC1
• InChI: InChI=1S/C48H40Cl4F6N6O5/c1-24(2)69-41-38(50)32-19-30(46(66,26-8-6-5-7-9-26)27-14-16-64(17-15-27)25(3)65)20-33(39(32)62-43(41)52)44-60-22-36(63(44)4)47(67,29-11-13-35(59-21-29)48(56,57)58)28-10-12-34-31(18-28)37(49)40(42(51)61-34)68-23-45(53,54)55/h5-13,18-22,24,27,66-67H,14-17,23H2,1-4H3
• InChIKey: XPHBUVQVEDKJPE-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 135.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.68
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2,4-dichloro-8-[5-[[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[[2,4-dichloro-8-[5-[[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone (CID 129035419) is 1-[4-[[2,4-dichloro-8-[5-[[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[2,4-dichloro-8-[5-[[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[2,4-dichloro-8-[5-[[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(O)(c2ccccc2)c2cc(-c3ncc(C(O)(c4ccc(C(F)(F)F)nc4)c4ccc5nc(Cl)c(OCC(F)(F)F)c(Cl)c5c4)n3C)c3nc(Cl)c(OC(C)C)c(Cl)c3c2)CC1.

What is the InChIKey of 1-[4-[[2,4-dichloro-8-[5-[[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone?

The InChIKey is XPHBUVQVEDKJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40Cl4F6N6O5/c1-24(2)69-41-38(50)32-19-30(46(66,26-8-6-5-7-9-26)27-14-16-64(17-15-27)25(3)65)20-33(39(32)62-43(41)52)44-60-22-36(63(44)4)47(67,29-11-13-35(59-21-29)48(56,57)58)28-10-12-34-31(18-28)37(49)40(42(51)61-34)68-23-45(53,54)55/h5-13,18-22,24,27,66-67H,14-17,23H2,1-4H3.

What are the key properties of 1-[4-[[2,4-dichloro-8-[5-[[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone?

1-[4-[[2,4-dichloro-8-[5-[[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone has a molecular weight of 1036.68 g/mol, XLogP of 11.72, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2,4-dichloro-8-[5-[[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 129035419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).