N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

C28H22F3N5O2 — CID 156597419

IUPACN-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCOc1cccc2nc(Nc3cccc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)c3)ccc12
InChIInChI=1S/C28H22F3N5O2/c1-17-15-36(16-32-17)22-12-18(11-19(13-22)28(29,30)31)27(37)34-21-6-3-5-20(14-21)33-26-10-9-23-24(35-26)7-4-8-25(23)38-2/h3-16H,1-2H3,(H,33,35)(H,34,37)
InChIKeyICTHETAEMVJBRJ-UHFFFAOYSA-N
MW517.51 g/mol
LogP6.75
Rot. Bonds6

About N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 156597419) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID156597419
Molecular FormulaC28H22F3N5O2
Molecular Weight517.51 g/mol
Exact Mass517.17
IUPAC NameN-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCOc1cccc2nc(Nc3cccc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)c3)ccc12
InChIInChI=1S/C28H22F3N5O2/c1-17-15-36(16-32-17)22-12-18(11-19(13-22)28(29,30)31)27(37)34-21-6-3-5-20(14-21)33-26-10-9-23-24(35-26)7-4-8-25(23)38-2/h3-16H,1-2H3,(H,33,35)(H,34,37)
InChIKeyICTHETAEMVJBRJ-UHFFFAOYSA-N
XLogP6.75
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (CID 156597419) is N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is COc1cccc2nc(Nc3cccc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)c3)ccc12.
What is the InChIKey of N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is ICTHETAEMVJBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O2/c1-17-15-36(16-32-17)22-12-18(11-19(13-22)28(29,30)31)27(37)34-21-6-3-5-20(14-21)33-26-10-9-23-24(35-26)7-4-8-25(23)38-2/h3-16H,1-2H3,(H,33,35)(H,34,37).
What are the key properties of N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 517.51 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 156597419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).