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

C27H28ClF3N6O3 — CID 118022361

IUPACN-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNC(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C27H28ClF3N6O3/c1-14-32-12-20(36(14)3)26(39,21-13-33-15(2)37(21)4)16-6-7-19-17(10-16)22(28)18(23(35-19)40-5)11-34-24(38)25(8-9-25)27(29,30)31/h6-7,10,12-13,39H,8-9,11H2,1-5H3,(H,34,38)
InChIKeyNQUQURQQQDXHSN-UHFFFAOYSA-N
MW577.01 g/mol
LogP4.22
Rot. Bonds7

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

N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 118022361) has the molecular formula C27H28ClF3N6O3 and a molecular weight of 577.01 g/mol. Its IUPAC name is N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID118022361
Molecular FormulaC27H28ClF3N6O3
Molecular Weight577.01 g/mol
Exact Mass576.19
IUPAC NameN-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNC(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C27H28ClF3N6O3/c1-14-32-12-20(36(14)3)26(39,21-13-33-15(2)37(21)4)16-6-7-19-17(10-16)22(28)18(23(35-19)40-5)11-34-24(38)25(8-9-25)27(29,30)31/h6-7,10,12-13,39H,8-9,11H2,1-5H3,(H,34,38)
InChIKeyNQUQURQQQDXHSN-UHFFFAOYSA-N
XLogP4.22
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.01
LogP ≤ 54.22
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)cyclopropane-1-carboxamide?
The IUPAC name of N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 118022361) is N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclopropane-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)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CNC(=O)C1(C(F)(F)F)CC1.
What is the InChIKey of N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is NQUQURQQQDXHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N6O3/c1-14-32-12-20(36(14)3)26(39,21-13-33-15(2)37(21)4)16-6-7-19-17(10-16)22(28)18(23(35-19)40-5)11-34-24(38)25(8-9-25)27(29,30)31/h6-7,10,12-13,39H,8-9,11H2,1-5H3,(H,34,38).
What are the key properties of N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 577.01 g/mol, XLogP of 4.22, 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)cyclopropane-1-carboxamide is sourced from PubChem (CID 118022361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).