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

C33H31F3N8O4 — CID 146449501

IUPAC1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,2-oxazol-4-ylmethylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CC[C@H](NCc4cnoc4)C[C@H]3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
InChIInChI=1S/C33H31F3N8O4/c1-46-22-7-8-25-27(13-22)44(32(42-25)33(34,35)36)17-29(45)43-10-9-21(37-14-19-15-39-48-18-19)12-28(43)30-38-16-26(40-30)23-11-20-5-3-4-6-24(20)41-31(23)47-2/h3-8,11,13,15-16,18,21,28,37H,9-10,12,14,17H2,1-2H3,(H,38,40)/t21-,28-/m0/s1
InChIKeyMBFSOBXVPUZIJM-KMRXNPHXSA-N
MW660.66 g/mol
LogP5.52
Rot. Bonds9

About 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,2-oxazol-4-ylmethylamino)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-(1,2-oxazol-4-ylmethylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 146449501) has the molecular formula C33H31F3N8O4 and a molecular weight of 660.66 g/mol. Its IUPAC name is 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,2-oxazol-4-ylmethylamino)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-(1,2-oxazol-4-ylmethylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID146449501
Molecular FormulaC33H31F3N8O4
Molecular Weight660.66 g/mol
Exact Mass660.24
IUPAC Name1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,2-oxazol-4-ylmethylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CC[C@H](NCc4cnoc4)C[C@H]3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
InChIInChI=1S/C33H31F3N8O4/c1-46-22-7-8-25-27(13-22)44(32(42-25)33(34,35)36)17-29(45)43-10-9-21(37-14-19-15-39-48-18-19)12-28(43)30-38-16-26(40-30)23-11-20-5-3-4-6-24(20)41-31(23)47-2/h3-8,11,13,15-16,18,21,28,37H,9-10,12,14,17H2,1-2H3,(H,38,40)/t21-,28-/m0/s1
InChIKeyMBFSOBXVPUZIJM-KMRXNPHXSA-N
XLogP5.52
TPSA136.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.66
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,2-oxazol-4-ylmethylamino)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-(1,2-oxazol-4-ylmethylamino)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-(1,2-oxazol-4-ylmethylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 146449501) is 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,2-oxazol-4-ylmethylamino)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-(1,2-oxazol-4-ylmethylamino)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-(1,2-oxazol-4-ylmethylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CC[C@H](NCc4cnoc4)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-(1,2-oxazol-4-ylmethylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is MBFSOBXVPUZIJM-KMRXNPHXSA-N. The full InChI is InChI=1S/C33H31F3N8O4/c1-46-22-7-8-25-27(13-22)44(32(42-25)33(34,35)36)17-29(45)43-10-9-21(37-14-19-15-39-48-18-19)12-28(43)30-38-16-26(40-30)23-11-20-5-3-4-6-24(20)41-31(23)47-2/h3-8,11,13,15-16,18,21,28,37H,9-10,12,14,17H2,1-2H3,(H,38,40)/t21-,28-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,2-oxazol-4-ylmethylamino)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-(1,2-oxazol-4-ylmethylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 660.66 g/mol, XLogP of 5.52, 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-(1,2-oxazol-4-ylmethylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 146449501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).