2,3-difluoro-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide

C31H37F2N5O6S — CID 176878762

About 2,3-difluoro-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide

2,3-difluoro-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide (PubChem CID 176878762) has the molecular formula C31H37F2N5O6S and a molecular weight of 645.73 g/mol. Its IUPAC name is 2,3-difluoro-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide.

Molecular Properties

• Compound Name: 2,3-difluoro-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide
• PubChem CID: 176878762
• Molecular Formula: C31H37F2N5O6S
• Molecular Weight: 645.73 g/mol
• Exact Mass: 645.24
• IUPAC Name: 2,3-difluoro-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide
• SMILES: CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCC(OC3CCN(C)CC3)CC2)c(F)c1F)c1ccc(Oc2ccccn2)cn1
• InChI: InChI=1S/C31H37F2N5O6S/c1-3-26(25-9-7-23(20-35-25)43-28-6-4-5-15-34-28)44-27-10-8-24(29(32)30(27)33)31(39)36-45(40,41)38-18-13-22(14-19-38)42-21-11-16-37(2)17-12-21/h4-10,15,20-22,26H,3,11-14,16-19H2,1-2H3,(H,36,39)/t26-/m1/s1
• InChIKey: IBCUHRDUOVKWBL-AREMUKBSSA-N
• XLogP: 4.63
• TPSA: 123.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.73
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide?

The IUPAC name of 2,3-difluoro-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide (CID 176878762) is 2,3-difluoro-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide.

What is the SMILES notation for 2,3-difluoro-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide?

The canonical SMILES for 2,3-difluoro-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCC(OC3CCN(C)CC3)CC2)c(F)c1F)c1ccc(Oc2ccccn2)cn1.

What is the InChIKey of 2,3-difluoro-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide?

The InChIKey is IBCUHRDUOVKWBL-AREMUKBSSA-N. The full InChI is InChI=1S/C31H37F2N5O6S/c1-3-26(25-9-7-23(20-35-25)43-28-6-4-5-15-34-28)44-27-10-8-24(29(32)30(27)33)31(39)36-45(40,41)38-18-13-22(14-19-38)42-21-11-16-37(2)17-12-21/h4-10,15,20-22,26H,3,11-14,16-19H2,1-2H3,(H,36,39)/t26-/m1/s1.

What are the key properties of 2,3-difluoro-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide?

2,3-difluoro-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide has a molecular weight of 645.73 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide is sourced from PubChem (CID 176878762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).