3-methoxy-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrosobenzamide

C21H15F3N6O4 — CID 88571608

IUPAC3-methoxy-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrosobenzamide
SMILESCOc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NC(=O)c2ccc(N=O)c(OC)c2)cn1
InChIInChI=1S/C21H15F3N6O4/c1-33-12-4-6-15-14(8-12)27-20(21(22,23)24)30(15)18-10-25-17(9-26-18)28-19(31)11-3-5-13(29-32)16(7-11)34-2/h3-10H,1-2H3,(H,25,28,31)
InChIKeyBMOHNSPZLAHTKU-UHFFFAOYSA-N
MW472.38 g/mol
LogP4.50
Rot. Bonds6

About 3-methoxy-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrosobenzamide

3-methoxy-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrosobenzamide (PubChem CID 88571608) has the molecular formula C21H15F3N6O4 and a molecular weight of 472.38 g/mol. Its IUPAC name is 3-methoxy-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrosobenzamide.

Molecular Properties

Compound Name3-methoxy-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrosobenzamide
PubChem CID88571608
Molecular FormulaC21H15F3N6O4
Molecular Weight472.38 g/mol
Exact Mass472.11
IUPAC Name3-methoxy-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrosobenzamide
SMILESCOc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NC(=O)c2ccc(N=O)c(OC)c2)cn1
InChIInChI=1S/C21H15F3N6O4/c1-33-12-4-6-15-14(8-12)27-20(21(22,23)24)30(15)18-10-25-17(9-26-18)28-19(31)11-3-5-13(29-32)16(7-11)34-2/h3-10H,1-2H3,(H,25,28,31)
InChIKeyBMOHNSPZLAHTKU-UHFFFAOYSA-N
XLogP4.50
TPSA120.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrosobenzamide?
The IUPAC name of 3-methoxy-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrosobenzamide (CID 88571608) is 3-methoxy-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrosobenzamide.
What is the SMILES notation for 3-methoxy-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrosobenzamide?
The canonical SMILES for 3-methoxy-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrosobenzamide is COc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NC(=O)c2ccc(N=O)c(OC)c2)cn1.
What is the InChIKey of 3-methoxy-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrosobenzamide?
The InChIKey is BMOHNSPZLAHTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O4/c1-33-12-4-6-15-14(8-12)27-20(21(22,23)24)30(15)18-10-25-17(9-26-18)28-19(31)11-3-5-13(29-32)16(7-11)34-2/h3-10H,1-2H3,(H,25,28,31).
What are the key properties of 3-methoxy-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrosobenzamide?
3-methoxy-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrosobenzamide has a molecular weight of 472.38 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrosobenzamide is sourced from PubChem (CID 88571608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).