N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide

C28H30ClF3N6O3 — CID 118021980

IUPACN-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNC(=O)C1(C(F)(F)F)CCC1
InChIInChI=1S/C28H30ClF3N6O3/c1-15-33-13-21(37(15)3)27(40,22-14-34-16(2)38(22)4)17-7-8-20-18(11-17)23(29)19(24(36-20)41-5)12-35-25(39)26(9-6-10-26)28(30,31)32/h7-8,11,13-14,40H,6,9-10,12H2,1-5H3,(H,35,39)
InChIKeyZJAGGVIBSVYKHR-UHFFFAOYSA-N
MW591.03 g/mol
LogP4.61
Rot. Bonds7

About N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide

N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide (PubChem CID 118021980) has the molecular formula C28H30ClF3N6O3 and a molecular weight of 591.03 g/mol. Its IUPAC name is N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide
PubChem CID118021980
Molecular FormulaC28H30ClF3N6O3
Molecular Weight591.03 g/mol
Exact Mass590.20
IUPAC NameN-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNC(=O)C1(C(F)(F)F)CCC1
InChIInChI=1S/C28H30ClF3N6O3/c1-15-33-13-21(37(15)3)27(40,22-14-34-16(2)38(22)4)17-7-8-20-18(11-17)23(29)19(24(36-20)41-5)12-35-25(39)26(9-6-10-26)28(30,31)32/h7-8,11,13-14,40H,6,9-10,12H2,1-5H3,(H,35,39)
InChIKeyZJAGGVIBSVYKHR-UHFFFAOYSA-N
XLogP4.61
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.03
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide?
The IUPAC name of N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide (CID 118021980) is N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNC(=O)C1(C(F)(F)F)CCC1.
What is the InChIKey of N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide?
The InChIKey is ZJAGGVIBSVYKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N6O3/c1-15-33-13-21(37(15)3)27(40,22-14-34-16(2)38(22)4)17-7-8-20-18(11-17)23(29)19(24(36-20)41-5)12-35-25(39)26(9-6-10-26)28(30,31)32/h7-8,11,13-14,40H,6,9-10,12H2,1-5H3,(H,35,39).
What are the key properties of N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide?
N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide has a molecular weight of 591.03 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 118021980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).