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

C27H24F3N7O4 — CID 146449475

IUPAC1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCNC[C@H]3c3noc(-c4cc5ccccc5nc4OC)n3)c2c1
InChIInChI=1S/C27H24F3N7O4/c1-39-16-7-8-19-20(12-16)37(26(33-19)27(28,29)30)14-22(38)36-10-9-31-13-21(36)23-34-25(41-35-23)17-11-15-5-3-4-6-18(15)32-24(17)40-2/h3-8,11-12,21,31H,9-10,13-14H2,1-2H3/t21-/m0/s1
InChIKeyUCARARJJTYPNII-NRFANRHFSA-N
MW567.53 g/mol
LogP3.84
Rot. Bonds6

About 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]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]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 146449475) has the molecular formula C27H24F3N7O4 and a molecular weight of 567.53 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]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]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID146449475
Molecular FormulaC27H24F3N7O4
Molecular Weight567.53 g/mol
Exact Mass567.18
IUPAC Name1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCNC[C@H]3c3noc(-c4cc5ccccc5nc4OC)n3)c2c1
InChIInChI=1S/C27H24F3N7O4/c1-39-16-7-8-19-20(12-16)37(26(33-19)27(28,29)30)14-22(38)36-10-9-31-13-21(36)23-34-25(41-35-23)17-11-15-5-3-4-6-18(15)32-24(17)40-2/h3-8,11-12,21,31H,9-10,13-14H2,1-2H3/t21-/m0/s1
InChIKeyUCARARJJTYPNII-NRFANRHFSA-N
XLogP3.84
TPSA120.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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]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]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 146449475) is 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]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]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]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCNC[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]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is UCARARJJTYPNII-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24F3N7O4/c1-39-16-7-8-19-20(12-16)37(26(33-19)27(28,29)30)14-22(38)36-10-9-31-13-21(36)23-34-25(41-35-23)17-11-15-5-3-4-6-18(15)32-24(17)40-2/h3-8,11-12,21,31H,9-10,13-14H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]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]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 567.53 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 146449475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).