N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C29H28F3N5O2 — CID 175663521

IUPACN-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4ccc5cc(O)ccc5n4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H28F3N5O2/c1-36-11-13-37(14-12-36)18-21-6-5-20(16-25(21)29(30,31)32)28(39)34-23-4-2-3-22(17-23)33-27-10-7-19-15-24(38)8-9-26(19)35-27/h2-10,15-17,38H,11-14,18H2,1H3,(H,33,35)(H,34,39)
InChIKeyMXRYDEFLMITVKT-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.70
Rot. Bonds6

About N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 175663521) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID175663521
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
IUPAC NameN-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4ccc5cc(O)ccc5n4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H28F3N5O2/c1-36-11-13-37(14-12-36)18-21-6-5-20(16-25(21)29(30,31)32)28(39)34-23-4-2-3-22(17-23)33-27-10-7-19-15-24(38)8-9-26(19)35-27/h2-10,15-17,38H,11-14,18H2,1H3,(H,33,35)(H,34,39)
InChIKeyMXRYDEFLMITVKT-UHFFFAOYSA-N
XLogP5.70
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 175663521) is N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4ccc5cc(O)ccc5n4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MXRYDEFLMITVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-36-11-13-37(14-12-36)18-21-6-5-20(16-25(21)29(30,31)32)28(39)34-23-4-2-3-22(17-23)33-27-10-7-19-15-24(38)8-9-26(19)35-27/h2-10,15-17,38H,11-14,18H2,1H3,(H,33,35)(H,34,39).
What are the key properties of N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 535.57 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 175663521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).