1-(2,6-difluorophenyl)-3-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]urea

C26H27F2N5O — CID 138511281

About 1-(2,6-difluorophenyl)-3-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]urea

1-(2,6-difluorophenyl)-3-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]urea (PubChem CID 138511281) has the molecular formula C26H27F2N5O and a molecular weight of 463.53 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2,6-difluorophenyl)-3-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]urea
• PubChem CID: 138511281
• Molecular Formula: C26H27F2N5O
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.22
• IUPAC Name: 1-(2,6-difluorophenyl)-3-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]urea
• SMILES: C=CNC1=NC=C/C1=C(/C)N1CCCC(c2cccc(NC(=O)Nc3c(F)cccc3F)c2)C1
• InChI: InChI=1S/C26H27F2N5O/c1-3-29-25-21(12-13-30-25)17(2)33-14-6-8-19(16-33)18-7-4-9-20(15-18)31-26(34)32-24-22(27)10-5-11-23(24)28/h3-5,7,9-13,15,19H,1,6,8,14,16H2,2H3,(H,29,30)(H2,31,32,34)/b21-17+
• InChIKey: XVLYGRDAEYZBFZ-HEHNFIMWSA-N
• XLogP: 5.72
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]urea?

The IUPAC name of 1-(2,6-difluorophenyl)-3-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]urea (CID 138511281) is 1-(2,6-difluorophenyl)-3-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]urea.

What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]urea?

The canonical SMILES for 1-(2,6-difluorophenyl)-3-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]urea is C=CNC1=NC=C/C1=C(/C)N1CCCC(c2cccc(NC(=O)Nc3c(F)cccc3F)c2)C1.

What is the InChIKey of 1-(2,6-difluorophenyl)-3-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]urea?

The InChIKey is XVLYGRDAEYZBFZ-HEHNFIMWSA-N. The full InChI is InChI=1S/C26H27F2N5O/c1-3-29-25-21(12-13-30-25)17(2)33-14-6-8-19(16-33)18-7-4-9-20(15-18)31-26(34)32-24-22(27)10-5-11-23(24)28/h3-5,7,9-13,15,19H,1,6,8,14,16H2,2H3,(H,29,30)(H2,31,32,34)/b21-17+.

What are the key properties of 1-(2,6-difluorophenyl)-3-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]urea?

1-(2,6-difluorophenyl)-3-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]urea has a molecular weight of 463.53 g/mol, XLogP of 5.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-difluorophenyl)-3-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 138511281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).