1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone

C29H27F3N6O3 — CID 146449440

IUPAC1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCCCC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
InChIInChI=1S/C29H27F3N6O3/c1-40-18-10-11-21-24(14-18)38(28(36-21)29(30,31)32)16-25(39)37-12-6-5-9-23(37)26-33-15-22(34-26)19-13-17-7-3-4-8-20(17)35-27(19)41-2/h3-4,7-8,10-11,13-15,23H,5-6,9,12,16H2,1-2H3,(H,33,34)
InChIKeyDHGFWMYBOWKGTP-UHFFFAOYSA-N
MW564.57 g/mol
LogP5.76
Rot. Bonds6

About 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone

1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 146449440) has the molecular formula C29H27F3N6O3 and a molecular weight of 564.57 g/mol. Its IUPAC name is 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID146449440
Molecular FormulaC29H27F3N6O3
Molecular Weight564.57 g/mol
Exact Mass564.21
IUPAC Name1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCCCC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
InChIInChI=1S/C29H27F3N6O3/c1-40-18-10-11-21-24(14-18)38(28(36-21)29(30,31)32)16-25(39)37-12-6-5-9-23(37)26-33-15-22(34-26)19-13-17-7-3-4-8-20(17)35-27(19)41-2/h3-4,7-8,10-11,13-15,23H,5-6,9,12,16H2,1-2H3,(H,33,34)
InChIKeyDHGFWMYBOWKGTP-UHFFFAOYSA-N
XLogP5.76
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 146449440) is 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCCCC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1.
What is the InChIKey of 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is DHGFWMYBOWKGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3/c1-40-18-10-11-21-24(14-18)38(28(36-21)29(30,31)32)16-25(39)37-12-6-5-9-23(37)26-33-15-22(34-26)19-13-17-7-3-4-8-20(17)35-27(19)41-2/h3-4,7-8,10-11,13-15,23H,5-6,9,12,16H2,1-2H3,(H,33,34).
What are the key properties of 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 564.57 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 146449440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).