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

C48H41Cl5F3N5O5 — CID 129315082

IUPAC1-[4-[[2,4-dichloro-8-[5-[(4-chlorophenyl)-[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxymethyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(O)(c2ccccc2)c2cc(-c3ncc(C(O)(c4ccc(Cl)cc4)c4ccc5nc(Cl)c(OCC(F)(F)F)c(Cl)c5c4)n3C)c3nc(Cl)c(OC(C)C)c(Cl)c3c2)CC1
InChIInChI=1S/C48H41Cl5F3N5O5/c1-25(2)66-42-39(51)34-21-31(47(63,27-8-6-5-7-9-27)29-16-18-61(19-17-29)26(3)62)22-35(40(34)59-44(42)53)45-57-23-37(60(45)4)48(64,28-10-13-32(49)14-11-28)30-12-15-36-33(20-30)38(50)41(43(52)58-36)65-24-46(54,55)56/h5-15,20-23,25,29,63-64H,16-19,24H2,1-4H3
InChIKeyVUWBDYAHGOCZEY-UHFFFAOYSA-N
MW1002.14 g/mol
LogP11.96
Rot. Bonds11

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

1-[4-[[2,4-dichloro-8-[5-[(4-chlorophenyl)-[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxymethyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone (PubChem CID 129315082) has the molecular formula C48H41Cl5F3N5O5 and a molecular weight of 1002.14 g/mol. Its IUPAC name is 1-[4-[[2,4-dichloro-8-[5-[(4-chlorophenyl)-[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxymethyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2,4-dichloro-8-[5-[(4-chlorophenyl)-[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxymethyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone
PubChem CID129315082
Molecular FormulaC48H41Cl5F3N5O5
Molecular Weight1002.14 g/mol
Exact Mass999.15
IUPAC Name1-[4-[[2,4-dichloro-8-[5-[(4-chlorophenyl)-[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxymethyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(O)(c2ccccc2)c2cc(-c3ncc(C(O)(c4ccc(Cl)cc4)c4ccc5nc(Cl)c(OCC(F)(F)F)c(Cl)c5c4)n3C)c3nc(Cl)c(OC(C)C)c(Cl)c3c2)CC1
InChIInChI=1S/C48H41Cl5F3N5O5/c1-25(2)66-42-39(51)34-21-31(47(63,27-8-6-5-7-9-27)29-16-18-61(19-17-29)26(3)62)22-35(40(34)59-44(42)53)45-57-23-37(60(45)4)48(64,28-10-13-32(49)14-11-28)30-12-15-36-33(20-30)38(50)41(43(52)58-36)65-24-46(54,55)56/h5-15,20-23,25,29,63-64H,16-19,24H2,1-4H3
InChIKeyVUWBDYAHGOCZEY-UHFFFAOYSA-N
XLogP11.96
TPSA122.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.14
LogP ≤ 511.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[[2,4-dichloro-8-[5-[(4-chlorophenyl)-[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxymethyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2,4-dichloro-8-[5-[(4-chlorophenyl)-[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxymethyl]-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-[(4-chlorophenyl)-[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxymethyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone (CID 129315082) is 1-[4-[[2,4-dichloro-8-[5-[(4-chlorophenyl)-[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxymethyl]-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-[(4-chlorophenyl)-[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxymethyl]-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-[(4-chlorophenyl)-[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxymethyl]-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(Cl)cc4)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-[(4-chlorophenyl)-[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxymethyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone?
The InChIKey is VUWBDYAHGOCZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41Cl5F3N5O5/c1-25(2)66-42-39(51)34-21-31(47(63,27-8-6-5-7-9-27)29-16-18-61(19-17-29)26(3)62)22-35(40(34)59-44(42)53)45-57-23-37(60(45)4)48(64,28-10-13-32(49)14-11-28)30-12-15-36-33(20-30)38(50)41(43(52)58-36)65-24-46(54,55)56/h5-15,20-23,25,29,63-64H,16-19,24H2,1-4H3.
What are the key properties of 1-[4-[[2,4-dichloro-8-[5-[(4-chlorophenyl)-[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxymethyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone?
1-[4-[[2,4-dichloro-8-[5-[(4-chlorophenyl)-[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxymethyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone has a molecular weight of 1002.14 g/mol, XLogP of 11.96, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2,4-dichloro-8-[5-[(4-chlorophenyl)-[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-hydroxymethyl]-1-methylimidazol-2-yl]-3-propan-2-yloxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 129315082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).