4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]piperidin-4-ol;methane

C30H30BrClF2N2O2 — CID 157401844

IUPAC4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]piperidin-4-ol;methane
SMILESC.COc1nc2ccc(Br)cc2cc1C(c1ccc(Cl)cc1)C1(O)CCNC(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C29H26BrClF2N2O2.CH4/c1-37-28-24(14-19-12-20(30)5-9-26(19)35-28)27(17-2-6-21(31)7-3-17)29(36)10-11-34-23(16-29)13-18-4-8-22(32)15-25(18)33;/h2-9,12,14-15,23,27,34,36H,10-11,13,16H2,1H3;1H4
InChIKeyBNGKZCJFLNXVJU-UHFFFAOYSA-N
MW603.94 g/mol
LogP7.43
Rot. Bonds6

About 4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]piperidin-4-ol;methane

4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]piperidin-4-ol;methane (PubChem CID 157401844) has the molecular formula C30H30BrClF2N2O2 and a molecular weight of 603.94 g/mol. Its IUPAC name is 4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]piperidin-4-ol;methane.

Molecular Properties

Compound Name4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]piperidin-4-ol;methane
PubChem CID157401844
Molecular FormulaC30H30BrClF2N2O2
Molecular Weight603.94 g/mol
Exact Mass602.11
IUPAC Name4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]piperidin-4-ol;methane
SMILESC.COc1nc2ccc(Br)cc2cc1C(c1ccc(Cl)cc1)C1(O)CCNC(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C29H26BrClF2N2O2.CH4/c1-37-28-24(14-19-12-20(30)5-9-26(19)35-28)27(17-2-6-21(31)7-3-17)29(36)10-11-34-23(16-29)13-18-4-8-22(32)15-25(18)33;/h2-9,12,14-15,23,27,34,36H,10-11,13,16H2,1H3;1H4
InChIKeyBNGKZCJFLNXVJU-UHFFFAOYSA-N
XLogP7.43
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.94
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]piperidin-4-ol;methane?
The IUPAC name of 4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]piperidin-4-ol;methane (CID 157401844) is 4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]piperidin-4-ol;methane.
What is the SMILES notation for 4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]piperidin-4-ol;methane?
The canonical SMILES for 4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]piperidin-4-ol;methane is C.COc1nc2ccc(Br)cc2cc1C(c1ccc(Cl)cc1)C1(O)CCNC(Cc2ccc(F)cc2F)C1.
What is the InChIKey of 4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]piperidin-4-ol;methane?
The InChIKey is BNGKZCJFLNXVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrClF2N2O2.CH4/c1-37-28-24(14-19-12-20(30)5-9-26(19)35-28)27(17-2-6-21(31)7-3-17)29(36)10-11-34-23(16-29)13-18-4-8-22(32)15-25(18)33;/h2-9,12,14-15,23,27,34,36H,10-11,13,16H2,1H3;1H4.
What are the key properties of 4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]piperidin-4-ol;methane?
4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]piperidin-4-ol;methane has a molecular weight of 603.94 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]piperidin-4-ol;methane is sourced from PubChem (CID 157401844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).