1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(3-methylimidazol-4-yl)methylamino]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone

C34H34F3N9O3 — CID 135151673

IUPAC1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(3-methylimidazol-4-yl)methylamino]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CC[C@H](NCc4cncn4C)C[C@H]3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
InChIInChI=1S/C34H34F3N9O3/c1-44-19-38-15-22(44)16-39-21-10-11-45(30(47)18-46-28-14-23(48-2)8-9-26(28)43-33(46)34(35,36)37)29(13-21)31-40-17-27(41-31)24-12-20-6-4-5-7-25(20)42-32(24)49-3/h4-9,12,14-15,17,19,21,29,39H,10-11,13,16,18H2,1-3H3,(H,40,41)/t21-,29-/m0/s1
InChIKeyMIMCDEGBICTYHN-LGGPFLRQSA-N
MW673.70 g/mol
LogP5.27
Rot. Bonds9

About 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(3-methylimidazol-4-yl)methylamino]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone

1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(3-methylimidazol-4-yl)methylamino]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 135151673) has the molecular formula C34H34F3N9O3 and a molecular weight of 673.70 g/mol. Its IUPAC name is 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(3-methylimidazol-4-yl)methylamino]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(3-methylimidazol-4-yl)methylamino]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID135151673
Molecular FormulaC34H34F3N9O3
Molecular Weight673.70 g/mol
Exact Mass673.27
IUPAC Name1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(3-methylimidazol-4-yl)methylamino]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CC[C@H](NCc4cncn4C)C[C@H]3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
InChIInChI=1S/C34H34F3N9O3/c1-44-19-38-15-22(44)16-39-21-10-11-45(30(47)18-46-28-14-23(48-2)8-9-26(28)43-33(46)34(35,36)37)29(13-21)31-40-17-27(41-31)24-12-20-6-4-5-7-25(20)42-32(24)49-3/h4-9,12,14-15,17,19,21,29,39H,10-11,13,16,18H2,1-3H3,(H,40,41)/t21-,29-/m0/s1
InChIKeyMIMCDEGBICTYHN-LGGPFLRQSA-N
XLogP5.27
TPSA128.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.70
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(3-methylimidazol-4-yl)methylamino]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(3-methylimidazol-4-yl)methylamino]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(3-methylimidazol-4-yl)methylamino]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 135151673) is 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(3-methylimidazol-4-yl)methylamino]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(3-methylimidazol-4-yl)methylamino]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(3-methylimidazol-4-yl)methylamino]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CC[C@H](NCc4cncn4C)C[C@H]3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1.
What is the InChIKey of 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(3-methylimidazol-4-yl)methylamino]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is MIMCDEGBICTYHN-LGGPFLRQSA-N. The full InChI is InChI=1S/C34H34F3N9O3/c1-44-19-38-15-22(44)16-39-21-10-11-45(30(47)18-46-28-14-23(48-2)8-9-26(28)43-33(46)34(35,36)37)29(13-21)31-40-17-27(41-31)24-12-20-6-4-5-7-25(20)42-32(24)49-3/h4-9,12,14-15,17,19,21,29,39H,10-11,13,16,18H2,1-3H3,(H,40,41)/t21-,29-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(3-methylimidazol-4-yl)methylamino]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(3-methylimidazol-4-yl)methylamino]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 673.70 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(3-methylimidazol-4-yl)methylamino]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 135151673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).