1-[(2S)-4-(1-acetylpiperidin-4-yl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone

C34H35F3N8O3 — CID 135151451

IUPAC1-[(2S)-4-(1-acetylpiperidin-4-yl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1nc2ccccc2cc1-c1cnc([C@@H]2CN(C3CCN(C(C)=O)CC3)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1
InChIInChI=1S/C34H35F3N8O3/c1-21(46)42-13-11-23(12-14-42)43-15-16-44(30(47)20-45-28-10-6-5-9-26(28)41-33(45)34(35,36)37)29(19-43)31-38-18-27(39-31)24-17-22-7-3-4-8-25(22)40-32(24)48-2/h3-10,17-18,23,29H,11-16,19-20H2,1-2H3,(H,38,39)/t29-/m0/s1
InChIKeyWEWNNAVCOLYWKB-LJAQVGFWSA-N
MW660.70 g/mol
LogP4.90
Rot. Bonds6

About 1-[(2S)-4-(1-acetylpiperidin-4-yl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone

1-[(2S)-4-(1-acetylpiperidin-4-yl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 135151451) has the molecular formula C34H35F3N8O3 and a molecular weight of 660.70 g/mol. Its IUPAC name is 1-[(2S)-4-(1-acetylpiperidin-4-yl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(1-acetylpiperidin-4-yl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID135151451
Molecular FormulaC34H35F3N8O3
Molecular Weight660.70 g/mol
Exact Mass660.28
IUPAC Name1-[(2S)-4-(1-acetylpiperidin-4-yl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1nc2ccccc2cc1-c1cnc([C@@H]2CN(C3CCN(C(C)=O)CC3)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1
InChIInChI=1S/C34H35F3N8O3/c1-21(46)42-13-11-23(12-14-42)43-15-16-44(30(47)20-45-28-10-6-5-9-26(28)41-33(45)34(35,36)37)29(19-43)31-38-18-27(39-31)24-17-22-7-3-4-8-25(22)40-32(24)48-2/h3-10,17-18,23,29H,11-16,19-20H2,1-2H3,(H,38,39)/t29-/m0/s1
InChIKeyWEWNNAVCOLYWKB-LJAQVGFWSA-N
XLogP4.90
TPSA112.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.70
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(1-acetylpiperidin-4-yl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(1-acetylpiperidin-4-yl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 135151451) is 1-[(2S)-4-(1-acetylpiperidin-4-yl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(1-acetylpiperidin-4-yl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(1-acetylpiperidin-4-yl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1nc2ccccc2cc1-c1cnc([C@@H]2CN(C3CCN(C(C)=O)CC3)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1.
What is the InChIKey of 1-[(2S)-4-(1-acetylpiperidin-4-yl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is WEWNNAVCOLYWKB-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H35F3N8O3/c1-21(46)42-13-11-23(12-14-42)43-15-16-44(30(47)20-45-28-10-6-5-9-26(28)41-33(45)34(35,36)37)29(19-43)31-38-18-27(39-31)24-17-22-7-3-4-8-25(22)40-32(24)48-2/h3-10,17-18,23,29H,11-16,19-20H2,1-2H3,(H,38,39)/t29-/m0/s1.
What are the key properties of 1-[(2S)-4-(1-acetylpiperidin-4-yl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[(2S)-4-(1-acetylpiperidin-4-yl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 660.70 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(1-acetylpiperidin-4-yl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 135151451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).