1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]ethanone

C33H34F3N7O3 — CID 135151459

IUPAC1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1nc2ccccc2cc1-c1cnc([C@@H]2CN(CC3CCOC3)CCN2C(=O)Cn2c(C)nc3ccc(C(F)(F)F)cc32)[nH]1
InChIInChI=1S/C33H34F3N7O3/c1-20-38-26-8-7-23(33(34,35)36)14-28(26)43(20)18-30(44)42-11-10-41(16-21-9-12-46-19-21)17-29(42)31-37-15-27(39-31)24-13-22-5-3-4-6-25(22)40-32(24)45-2/h3-8,13-15,21,29H,9-12,16-19H2,1-2H3,(H,37,39)/t21?,29-/m0/s1
InChIKeyARADARYEXNLRLZ-TXMUIZFDSA-N
MW633.68 g/mol
LogP5.23
Rot. Bonds7

About 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]ethanone

1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 135151459) has the molecular formula C33H34F3N7O3 and a molecular weight of 633.68 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID135151459
Molecular FormulaC33H34F3N7O3
Molecular Weight633.68 g/mol
Exact Mass633.27
IUPAC Name1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1nc2ccccc2cc1-c1cnc([C@@H]2CN(CC3CCOC3)CCN2C(=O)Cn2c(C)nc3ccc(C(F)(F)F)cc32)[nH]1
InChIInChI=1S/C33H34F3N7O3/c1-20-38-26-8-7-23(33(34,35)36)14-28(26)43(20)18-30(44)42-11-10-41(16-21-9-12-46-19-21)17-29(42)31-37-15-27(39-31)24-13-22-5-3-4-6-25(22)40-32(24)45-2/h3-8,13-15,21,29H,9-12,16-19H2,1-2H3,(H,37,39)/t21?,29-/m0/s1
InChIKeyARADARYEXNLRLZ-TXMUIZFDSA-N
XLogP5.23
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.68
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 135151459) is 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1nc2ccccc2cc1-c1cnc([C@@H]2CN(CC3CCOC3)CCN2C(=O)Cn2c(C)nc3ccc(C(F)(F)F)cc32)[nH]1.
What is the InChIKey of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is ARADARYEXNLRLZ-TXMUIZFDSA-N. The full InChI is InChI=1S/C33H34F3N7O3/c1-20-38-26-8-7-23(33(34,35)36)14-28(26)43(20)18-30(44)42-11-10-41(16-21-9-12-46-19-21)17-29(42)31-37-15-27(39-31)24-13-22-5-3-4-6-25(22)40-32(24)45-2/h3-8,13-15,21,29H,9-12,16-19H2,1-2H3,(H,37,39)/t21?,29-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 633.68 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 135151459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).