2-[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid;5,6-difluoro-2-(6-fluoro-3-pyridinyl)-1H-benzimidazole;methane;methyl 2-(4-piperidin-4-yloxycyclohexyl)acetate

C52H63F5N8O6 — CID 158961359

About 2-[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid;5,6-difluoro-2-(6-fluoro-3-pyridinyl)-1H-benzimidazole;methane;methyl 2-(4-piperidin-4-yloxycyclohexyl)acetate

2-[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid;5,6-difluoro-2-(6-fluoro-3-pyridinyl)-1H-benzimidazole;methane;methyl 2-(4-piperidin-4-yloxycyclohexyl)acetate (PubChem CID 158961359) has the molecular formula C52H63F5N8O6 and a molecular weight of 991.12 g/mol. Its IUPAC name is 2-[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid;5,6-difluoro-2-(6-fluoro-3-pyridinyl)-1H-benzimidazole;methane;methyl 2-(4-piperidin-4-yloxycyclohexyl)acetate.

Molecular Properties

• Compound Name: 2-[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid;5,6-difluoro-2-(6-fluoro-3-pyridinyl)-1H-benzimidazole;methane;methyl 2-(4-piperidin-4-yloxycyclohexyl)acetate
• PubChem CID: 158961359
• Molecular Formula: C52H63F5N8O6
• Molecular Weight: 991.12 g/mol
• Exact Mass: 990.48
• IUPAC Name: 2-[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid;5,6-difluoro-2-(6-fluoro-3-pyridinyl)-1H-benzimidazole;methane;methyl 2-(4-piperidin-4-yloxycyclohexyl)acetate
• SMILES: C.COC(=O)CC1CCC(OC2CCNCC2)CC1.Fc1ccc(-c2nc3cc(F)c(F)cc3[nH]2)cn1.O=C(O)CC1CCC(OC2CCN(c3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cn3)CC2)CC1
• InChI: InChI=1S/C25H28F2N4O3.C14H25NO3.C12H6F3N3.CH4/c26-19-12-21-22(13-20(19)27)30-25(29-21)16-3-6-23(28-14-16)31-9-7-18(8-10-31)34-17-4-1-15(2-5-17)11-24(32)33;1-17-14(16)10-11-2-4-12(5-3-11)18-13-6-8-15-9-7-13;13-7-3-9-10(4-8(7)14)18-12(17-9)6-1-2-11(15)16-5-6;/h3,6,12-15,17-18H,1-2,4-5,7-11H2,(H,29,30)(H,32,33);11-13,15H,2-10H2,1H3;1-5H,(H,17,18);1H4
• InChIKey: JMQZPASBULDMOH-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 180.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.12
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid;5,6-difluoro-2-(6-fluoro-3-pyridinyl)-1H-benzimidazole;methane;methyl 2-(4-piperidin-4-yloxycyclohexyl)acetate?

The IUPAC name of 2-[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid;5,6-difluoro-2-(6-fluoro-3-pyridinyl)-1H-benzimidazole;methane;methyl 2-(4-piperidin-4-yloxycyclohexyl)acetate (CID 158961359) is 2-[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid;5,6-difluoro-2-(6-fluoro-3-pyridinyl)-1H-benzimidazole;methane;methyl 2-(4-piperidin-4-yloxycyclohexyl)acetate.

What is the SMILES notation for 2-[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid;5,6-difluoro-2-(6-fluoro-3-pyridinyl)-1H-benzimidazole;methane;methyl 2-(4-piperidin-4-yloxycyclohexyl)acetate?

The canonical SMILES for 2-[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid;5,6-difluoro-2-(6-fluoro-3-pyridinyl)-1H-benzimidazole;methane;methyl 2-(4-piperidin-4-yloxycyclohexyl)acetate is C.COC(=O)CC1CCC(OC2CCNCC2)CC1.Fc1ccc(-c2nc3cc(F)c(F)cc3[nH]2)cn1.O=C(O)CC1CCC(OC2CCN(c3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cn3)CC2)CC1.

What is the InChIKey of 2-[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid;5,6-difluoro-2-(6-fluoro-3-pyridinyl)-1H-benzimidazole;methane;methyl 2-(4-piperidin-4-yloxycyclohexyl)acetate?

The InChIKey is JMQZPASBULDMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O3.C14H25NO3.C12H6F3N3.CH4/c26-19-12-21-22(13-20(19)27)30-25(29-21)16-3-6-23(28-14-16)31-9-7-18(8-10-31)34-17-4-1-15(2-5-17)11-24(32)33;1-17-14(16)10-11-2-4-12(5-3-11)18-13-6-8-15-9-7-13;13-7-3-9-10(4-8(7)14)18-12(17-9)6-1-2-11(15)16-5-6;/h3,6,12-15,17-18H,1-2,4-5,7-11H2,(H,29,30)(H,32,33);11-13,15H,2-10H2,1H3;1-5H,(H,17,18);1H4.

What are the key properties of 2-[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid;5,6-difluoro-2-(6-fluoro-3-pyridinyl)-1H-benzimidazole;methane;methyl 2-(4-piperidin-4-yloxycyclohexyl)acetate?

2-[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid;5,6-difluoro-2-(6-fluoro-3-pyridinyl)-1H-benzimidazole;methane;methyl 2-(4-piperidin-4-yloxycyclohexyl)acetate has a molecular weight of 991.12 g/mol, XLogP of 10.48, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid;5,6-difluoro-2-(6-fluoro-3-pyridinyl)-1H-benzimidazole;methane;methyl 2-(4-piperidin-4-yloxycyclohexyl)acetate is sourced from PubChem (CID 158961359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).