N-(2-piperidin-1-ylethyl)-4-[4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide

C28H27F4N5O5 — CID 59987443

About N-(2-piperidin-1-ylethyl)-4-[4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide

N-(2-piperidin-1-ylethyl)-4-[4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide (PubChem CID 59987443) has the molecular formula C28H27F4N5O5 and a molecular weight of 589.55 g/mol. Its IUPAC name is N-(2-piperidin-1-ylethyl)-4-[4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-piperidin-1-ylethyl)-4-[4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide
• PubChem CID: 59987443
• Molecular Formula: C28H27F4N5O5
• Molecular Weight: 589.55 g/mol
• Exact Mass: 589.19
• IUPAC Name: N-(2-piperidin-1-ylethyl)-4-[4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccnc(C(=O)NCCN3CCCCC3)c2)cc1)Nc1ccc2c(c1)C(F)(F)OC(F)(F)O2
• InChI: InChI=1S/C28H27F4N5O5/c29-27(30)22-16-19(6-9-24(22)41-28(31,32)42-27)36-26(39)35-18-4-7-20(8-5-18)40-21-10-11-33-23(17-21)25(38)34-12-15-37-13-2-1-3-14-37/h4-11,16-17H,1-3,12-15H2,(H,34,38)(H2,35,36,39)
• InChIKey: WAJGNTDJPWIFCJ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 114.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.55
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-piperidin-1-ylethyl)-4-[4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide?

The IUPAC name of N-(2-piperidin-1-ylethyl)-4-[4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide (CID 59987443) is N-(2-piperidin-1-ylethyl)-4-[4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide.

What is the SMILES notation for N-(2-piperidin-1-ylethyl)-4-[4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide?

The canonical SMILES for N-(2-piperidin-1-ylethyl)-4-[4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide is O=C(Nc1ccc(Oc2ccnc(C(=O)NCCN3CCCCC3)c2)cc1)Nc1ccc2c(c1)C(F)(F)OC(F)(F)O2.

What is the InChIKey of N-(2-piperidin-1-ylethyl)-4-[4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide?

The InChIKey is WAJGNTDJPWIFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N5O5/c29-27(30)22-16-19(6-9-24(22)41-28(31,32)42-27)36-26(39)35-18-4-7-20(8-5-18)40-21-10-11-33-23(17-21)25(38)34-12-15-37-13-2-1-3-14-37/h4-11,16-17H,1-3,12-15H2,(H,34,38)(H2,35,36,39).

What are the key properties of N-(2-piperidin-1-ylethyl)-4-[4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide?

N-(2-piperidin-1-ylethyl)-4-[4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide has a molecular weight of 589.55 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-piperidin-1-ylethyl)-4-[4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 59987443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).