1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-7-(4-pyridin-2-ylpiperazin-1-yl)-8-(trifluoromethoxy)quinolin-4-one

C28H27F4N5O2 — CID 69478639

IUPAC1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-7-(4-pyridin-2-ylpiperazin-1-yl)-8-(trifluoromethoxy)quinolin-4-one
SMILESCN(C)Cc1ccc(-n2ccc(=O)c3cc(F)c(N4CCN(c5ccccn5)CC4)c(OC(F)(F)F)c32)cc1
InChIInChI=1S/C28H27F4N5O2/c1-34(2)18-19-6-8-20(9-7-19)37-12-10-23(38)21-17-22(29)26(27(25(21)37)39-28(30,31)32)36-15-13-35(14-16-36)24-5-3-4-11-33-24/h3-12,17H,13-16,18H2,1-2H3
InChIKeyZORXFJARIBAMNI-UHFFFAOYSA-N
MW541.55 g/mol
LogP4.81
Rot. Bonds6

About 1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-7-(4-pyridin-2-ylpiperazin-1-yl)-8-(trifluoromethoxy)quinolin-4-one

1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-7-(4-pyridin-2-ylpiperazin-1-yl)-8-(trifluoromethoxy)quinolin-4-one (PubChem CID 69478639) has the molecular formula C28H27F4N5O2 and a molecular weight of 541.55 g/mol. Its IUPAC name is 1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-7-(4-pyridin-2-ylpiperazin-1-yl)-8-(trifluoromethoxy)quinolin-4-one.

Molecular Properties

Compound Name1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-7-(4-pyridin-2-ylpiperazin-1-yl)-8-(trifluoromethoxy)quinolin-4-one
PubChem CID69478639
Molecular FormulaC28H27F4N5O2
Molecular Weight541.55 g/mol
Exact Mass541.21
IUPAC Name1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-7-(4-pyridin-2-ylpiperazin-1-yl)-8-(trifluoromethoxy)quinolin-4-one
SMILESCN(C)Cc1ccc(-n2ccc(=O)c3cc(F)c(N4CCN(c5ccccn5)CC4)c(OC(F)(F)F)c32)cc1
InChIInChI=1S/C28H27F4N5O2/c1-34(2)18-19-6-8-20(9-7-19)37-12-10-23(38)21-17-22(29)26(27(25(21)37)39-28(30,31)32)36-15-13-35(14-16-36)24-5-3-4-11-33-24/h3-12,17H,13-16,18H2,1-2H3
InChIKeyZORXFJARIBAMNI-UHFFFAOYSA-N
XLogP4.81
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-7-(4-pyridin-2-ylpiperazin-1-yl)-8-(trifluoromethoxy)quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-7-(4-pyridin-2-ylpiperazin-1-yl)-8-(trifluoromethoxy)quinolin-4-one?
The IUPAC name of 1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-7-(4-pyridin-2-ylpiperazin-1-yl)-8-(trifluoromethoxy)quinolin-4-one (CID 69478639) is 1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-7-(4-pyridin-2-ylpiperazin-1-yl)-8-(trifluoromethoxy)quinolin-4-one.
What is the SMILES notation for 1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-7-(4-pyridin-2-ylpiperazin-1-yl)-8-(trifluoromethoxy)quinolin-4-one?
The canonical SMILES for 1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-7-(4-pyridin-2-ylpiperazin-1-yl)-8-(trifluoromethoxy)quinolin-4-one is CN(C)Cc1ccc(-n2ccc(=O)c3cc(F)c(N4CCN(c5ccccn5)CC4)c(OC(F)(F)F)c32)cc1.
What is the InChIKey of 1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-7-(4-pyridin-2-ylpiperazin-1-yl)-8-(trifluoromethoxy)quinolin-4-one?
The InChIKey is ZORXFJARIBAMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N5O2/c1-34(2)18-19-6-8-20(9-7-19)37-12-10-23(38)21-17-22(29)26(27(25(21)37)39-28(30,31)32)36-15-13-35(14-16-36)24-5-3-4-11-33-24/h3-12,17H,13-16,18H2,1-2H3.
What are the key properties of 1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-7-(4-pyridin-2-ylpiperazin-1-yl)-8-(trifluoromethoxy)quinolin-4-one?
1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-7-(4-pyridin-2-ylpiperazin-1-yl)-8-(trifluoromethoxy)quinolin-4-one has a molecular weight of 541.55 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-7-(4-pyridin-2-ylpiperazin-1-yl)-8-(trifluoromethoxy)quinolin-4-one is sourced from PubChem (CID 69478639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).