6-[bis(4-chlorophenyl)methyl]-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-8-ol

C29H26Cl2F3N3O — CID 148636117

IUPAC6-[bis(4-chlorophenyl)methyl]-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-8-ol
SMILESOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(CC(F)(F)F)CC3)ccnc12
InChIInChI=1S/C29H26Cl2F3N3O/c30-21-5-1-18(2-6-21)27(19-3-7-22(31)8-4-19)20-15-24-25(9-12-35-28(24)26(38)16-20)36-23-10-13-37(14-11-23)17-29(32,33)34/h1-9,12,15-16,23,27,38H,10-11,13-14,17H2,(H,35,36)
InChIKeyNJCLIPTZFRJVCU-UHFFFAOYSA-N
MW560.45 g/mol
LogP7.87
Rot. Bonds6

About 6-[bis(4-chlorophenyl)methyl]-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-8-ol

6-[bis(4-chlorophenyl)methyl]-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-8-ol (PubChem CID 148636117) has the molecular formula C29H26Cl2F3N3O and a molecular weight of 560.45 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-8-ol.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-8-ol
PubChem CID148636117
Molecular FormulaC29H26Cl2F3N3O
Molecular Weight560.45 g/mol
Exact Mass559.14
IUPAC Name6-[bis(4-chlorophenyl)methyl]-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-8-ol
SMILESOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(CC(F)(F)F)CC3)ccnc12
InChIInChI=1S/C29H26Cl2F3N3O/c30-21-5-1-18(2-6-21)27(19-3-7-22(31)8-4-19)20-15-24-25(9-12-35-28(24)26(38)16-20)36-23-10-13-37(14-11-23)17-29(32,33)34/h1-9,12,15-16,23,27,38H,10-11,13-14,17H2,(H,35,36)
InChIKeyNJCLIPTZFRJVCU-UHFFFAOYSA-N
XLogP7.87
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.45
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-8-ol?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-8-ol (CID 148636117) is 6-[bis(4-chlorophenyl)methyl]-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-8-ol.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-8-ol?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-8-ol is Oc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(CC(F)(F)F)CC3)ccnc12.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-8-ol?
The InChIKey is NJCLIPTZFRJVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2F3N3O/c30-21-5-1-18(2-6-21)27(19-3-7-22(31)8-4-19)20-15-24-25(9-12-35-28(24)26(38)16-20)36-23-10-13-37(14-11-23)17-29(32,33)34/h1-9,12,15-16,23,27,38H,10-11,13-14,17H2,(H,35,36).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-8-ol?
6-[bis(4-chlorophenyl)methyl]-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-8-ol has a molecular weight of 560.45 g/mol, XLogP of 7.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-8-ol is sourced from PubChem (CID 148636117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).