4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol

C35H33BrF2N2O2 — CID 15979899

IUPAC4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol
SMILESCCN(CCC(O)(c1ccc(F)cc1F)C(c1ccccc1)c1cc2cc(Br)ccc2nc1OC)Cc1ccccc1
InChIInChI=1S/C35H33BrF2N2O2/c1-3-40(23-24-10-6-4-7-11-24)19-18-35(41,30-16-15-28(37)22-31(30)38)33(25-12-8-5-9-13-25)29-21-26-20-27(36)14-17-32(26)39-34(29)42-2/h4-17,20-22,33,41H,3,18-19,23H2,1-2H3
InChIKeyVWAPVVBOODNDOO-UHFFFAOYSA-N
MW631.56 g/mol
LogP8.22
Rot. Bonds11

About 4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol

4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol (PubChem CID 15979899) has the molecular formula C35H33BrF2N2O2 and a molecular weight of 631.56 g/mol. Its IUPAC name is 4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol.

Molecular Properties

Compound Name4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol
PubChem CID15979899
Molecular FormulaC35H33BrF2N2O2
Molecular Weight631.56 g/mol
Exact Mass630.17
IUPAC Name4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol
SMILESCCN(CCC(O)(c1ccc(F)cc1F)C(c1ccccc1)c1cc2cc(Br)ccc2nc1OC)Cc1ccccc1
InChIInChI=1S/C35H33BrF2N2O2/c1-3-40(23-24-10-6-4-7-11-24)19-18-35(41,30-16-15-28(37)22-31(30)38)33(25-12-8-5-9-13-25)29-21-26-20-27(36)14-17-32(26)39-34(29)42-2/h4-17,20-22,33,41H,3,18-19,23H2,1-2H3
InChIKeyVWAPVVBOODNDOO-UHFFFAOYSA-N
XLogP8.22
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.56
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol?
The IUPAC name of 4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol (CID 15979899) is 4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol.
What is the SMILES notation for 4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol?
The canonical SMILES for 4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol is CCN(CCC(O)(c1ccc(F)cc1F)C(c1ccccc1)c1cc2cc(Br)ccc2nc1OC)Cc1ccccc1.
What is the InChIKey of 4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol?
The InChIKey is VWAPVVBOODNDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33BrF2N2O2/c1-3-40(23-24-10-6-4-7-11-24)19-18-35(41,30-16-15-28(37)22-31(30)38)33(25-12-8-5-9-13-25)29-21-26-20-27(36)14-17-32(26)39-34(29)42-2/h4-17,20-22,33,41H,3,18-19,23H2,1-2H3.
What are the key properties of 4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol?
4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol has a molecular weight of 631.56 g/mol, XLogP of 8.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol is sourced from PubChem (CID 15979899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).