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

C32H33F3N8O4 — CID 135151597

IUPAC1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(CC4CCOC4)C[C@H]3c3nc(-c4cc5ccccc5nc4OC)n[nH]3)c2c1
InChIInChI=1S/C32H33F3N8O4/c1-45-21-7-8-24-25(14-21)43(31(37-24)32(33,34)35)17-27(44)42-11-10-41(15-19-9-12-47-18-19)16-26(42)29-38-28(39-40-29)22-13-20-5-3-4-6-23(20)36-30(22)46-2/h3-8,13-14,19,26H,9-12,15-18H2,1-2H3,(H,38,39,40)/t19?,26-/m0/s1
InChIKeyLCBRBUOCSMUWQM-SYCQMTRVSA-N
MW650.66 g/mol
LogP4.33
Rot. Bonds8

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

1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 135151597) has the molecular formula C32H33F3N8O4 and a molecular weight of 650.66 g/mol. Its IUPAC name is 1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID135151597
Molecular FormulaC32H33F3N8O4
Molecular Weight650.66 g/mol
Exact Mass650.26
IUPAC Name1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(CC4CCOC4)C[C@H]3c3nc(-c4cc5ccccc5nc4OC)n[nH]3)c2c1
InChIInChI=1S/C32H33F3N8O4/c1-45-21-7-8-24-25(14-21)43(31(37-24)32(33,34)35)17-27(44)42-11-10-41(15-19-9-12-47-18-19)16-26(42)29-38-28(39-40-29)22-13-20-5-3-4-6-23(20)36-30(22)46-2/h3-8,13-14,19,26H,9-12,15-18H2,1-2H3,(H,38,39,40)/t19?,26-/m0/s1
InChIKeyLCBRBUOCSMUWQM-SYCQMTRVSA-N
XLogP4.33
TPSA123.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.66
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 135151597) is 1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(CC4CCOC4)C[C@H]3c3nc(-c4cc5ccccc5nc4OC)n[nH]3)c2c1.
What is the InChIKey of 1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is LCBRBUOCSMUWQM-SYCQMTRVSA-N. The full InChI is InChI=1S/C32H33F3N8O4/c1-45-21-7-8-24-25(14-21)43(31(37-24)32(33,34)35)17-27(44)42-11-10-41(15-19-9-12-47-18-19)16-26(42)29-38-28(39-40-29)22-13-20-5-3-4-6-23(20)36-30(22)46-2/h3-8,13-14,19,26H,9-12,15-18H2,1-2H3,(H,38,39,40)/t19?,26-/m0/s1.
What are the key properties of 1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 650.66 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 135151597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).