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

C32H32F3N7O5 — CID 135151630

IUPAC1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-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]3c3noc(-c4cc5ccccc5nc4OC)n3)c2c1
InChIInChI=1S/C32H32F3N7O5/c1-44-21-7-8-24-25(14-21)42(31(37-24)32(33,34)35)17-27(43)41-11-10-40(15-19-9-12-46-18-19)16-26(41)28-38-30(47-39-28)22-13-20-5-3-4-6-23(20)36-29(22)45-2/h3-8,13-14,19,26H,9-12,15-18H2,1-2H3/t19?,26-/m0/s1
InChIKeyKKUYGCUQBZKKMI-SYCQMTRVSA-N
MW651.65 g/mol
LogP4.59
Rot. Bonds8

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

1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 135151630) has the molecular formula C32H32F3N7O5 and a molecular weight of 651.65 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID135151630
Molecular FormulaC32H32F3N7O5
Molecular Weight651.65 g/mol
Exact Mass651.24
IUPAC Name1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-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]3c3noc(-c4cc5ccccc5nc4OC)n3)c2c1
InChIInChI=1S/C32H32F3N7O5/c1-44-21-7-8-24-25(14-21)42(31(37-24)32(33,34)35)17-27(43)41-11-10-40(15-19-9-12-46-18-19)16-26(41)28-38-30(47-39-28)22-13-20-5-3-4-6-23(20)36-29(22)45-2/h3-8,13-14,19,26H,9-12,15-18H2,1-2H3/t19?,26-/m0/s1
InChIKeyKKUYGCUQBZKKMI-SYCQMTRVSA-N
XLogP4.59
TPSA120.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.65
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 135151630) is 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-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-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-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]3c3noc(-c4cc5ccccc5nc4OC)n3)c2c1.
What is the InChIKey of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is KKUYGCUQBZKKMI-SYCQMTRVSA-N. The full InChI is InChI=1S/C32H32F3N7O5/c1-44-21-7-8-24-25(14-21)42(31(37-24)32(33,34)35)17-27(43)41-11-10-40(15-19-9-12-46-18-19)16-26(41)28-38-30(47-39-28)22-13-20-5-3-4-6-23(20)36-29(22)45-2/h3-8,13-14,19,26H,9-12,15-18H2,1-2H3/t19?,26-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 651.65 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 135151630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).