piperidin-4-yl 2-[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate

C29H32FN5O3 — CID 159152196

About piperidin-4-yl 2-[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate

piperidin-4-yl 2-[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate (PubChem CID 159152196) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is piperidin-4-yl 2-[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate.

Molecular Properties

• Compound Name: piperidin-4-yl 2-[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate
• PubChem CID: 159152196
• Molecular Formula: C29H32FN5O3
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.25
• IUPAC Name: piperidin-4-yl 2-[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate
• SMILES: CC(C)c1cc(Nc2nc3cc(Oc4ccnc(CC(=O)OC5CCNCC5)c4)ccc3n2C)ccc1F
• InChI: InChI=1S/C29H32FN5O3/c1-18(2)24-15-19(4-6-25(24)30)33-29-34-26-17-22(5-7-27(26)35(29)3)37-23-10-13-32-20(14-23)16-28(36)38-21-8-11-31-12-9-21/h4-7,10,13-15,17-18,21,31H,8-9,11-12,16H2,1-3H3,(H,33,34)
• InChIKey: KJLBLQQYBGPFAK-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl 2-[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate?

The IUPAC name of piperidin-4-yl 2-[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate (CID 159152196) is piperidin-4-yl 2-[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate.

What is the SMILES notation for piperidin-4-yl 2-[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate?

The canonical SMILES for piperidin-4-yl 2-[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate is CC(C)c1cc(Nc2nc3cc(Oc4ccnc(CC(=O)OC5CCNCC5)c4)ccc3n2C)ccc1F.

What is the InChIKey of piperidin-4-yl 2-[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate?

The InChIKey is KJLBLQQYBGPFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3/c1-18(2)24-15-19(4-6-25(24)30)33-29-34-26-17-22(5-7-27(26)35(29)3)37-23-10-13-32-20(14-23)16-28(36)38-21-8-11-31-12-9-21/h4-7,10,13-15,17-18,21,31H,8-9,11-12,16H2,1-3H3,(H,33,34).

What are the key properties of piperidin-4-yl 2-[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate?

piperidin-4-yl 2-[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate has a molecular weight of 517.61 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for piperidin-4-yl 2-[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate is sourced from PubChem (CID 159152196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).