1H-benzimidazol-2-yl-[4-[3-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-[4-[3-[(1S,3R)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone

C48H44N8O6 — CID 158143653

About 1H-benzimidazol-2-yl-[4-[3-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-[4-[3-[(1S,3R)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone

1H-benzimidazol-2-yl-[4-[3-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-[4-[3-[(1S,3R)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone (PubChem CID 158143653) has the molecular formula C48H44N8O6 and a molecular weight of 828.93 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[3-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-[4-[3-[(1S,3R)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone.

Molecular Properties

• Compound Name: 1H-benzimidazol-2-yl-[4-[3-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-[4-[3-[(1S,3R)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone
• PubChem CID: 158143653
• Molecular Formula: C48H44N8O6
• Molecular Weight: 828.93 g/mol
• Exact Mass: 828.34
• IUPAC Name: 1H-benzimidazol-2-yl-[4-[3-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-[4-[3-[(1S,3R)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone
• SMILES: O=C(c1ccc(Oc2nccnc2[C@@H]2CCC[C@H](O)C2)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(Oc2nccnc2[C@H]2CCC[C@@H](O)C2)cc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/2C24H22N4O3/c2*29-17-5-3-4-16(14-17)21-24(26-13-12-25-21)31-18-10-8-15(9-11-18)22(30)23-27-19-6-1-2-7-20(19)28-23/h2*1-2,6-13,16-17,29H,3-5,14H2,(H,27,28)/t2*16-,17+/m10/s1
• InChIKey: FUGDMEINLUQWET-SPMPVDQTSA-N
• XLogP: 8.79
• TPSA: 201.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.93
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[3-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-[4-[3-[(1S,3R)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone?

The IUPAC name of 1H-benzimidazol-2-yl-[4-[3-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-[4-[3-[(1S,3R)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone (CID 158143653) is 1H-benzimidazol-2-yl-[4-[3-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-[4-[3-[(1S,3R)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone.

What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[3-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-[4-[3-[(1S,3R)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone?

The canonical SMILES for 1H-benzimidazol-2-yl-[4-[3-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-[4-[3-[(1S,3R)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone is O=C(c1ccc(Oc2nccnc2[C@@H]2CCC[C@H](O)C2)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(Oc2nccnc2[C@H]2CCC[C@@H](O)C2)cc1)c1nc2ccccc2[nH]1.

What is the InChIKey of 1H-benzimidazol-2-yl-[4-[3-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-[4-[3-[(1S,3R)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone?

The InChIKey is FUGDMEINLUQWET-SPMPVDQTSA-N. The full InChI is InChI=1S/2C24H22N4O3/c2*29-17-5-3-4-16(14-17)21-24(26-13-12-25-21)31-18-10-8-15(9-11-18)22(30)23-27-19-6-1-2-7-20(19)28-23/h2*1-2,6-13,16-17,29H,3-5,14H2,(H,27,28)/t2*16-,17+/m10/s1.

What are the key properties of 1H-benzimidazol-2-yl-[4-[3-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-[4-[3-[(1S,3R)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone?

1H-benzimidazol-2-yl-[4-[3-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-[4-[3-[(1S,3R)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone has a molecular weight of 828.93 g/mol, XLogP of 8.79, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazol-2-yl-[4-[3-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-[4-[3-[(1S,3R)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 158143653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).