2-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]amino]-6-phenylbenzonitrile

C29H28F2N6O — CID 166692555

About 2-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]amino]-6-phenylbenzonitrile

2-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]amino]-6-phenylbenzonitrile (PubChem CID 166692555) has the molecular formula C29H28F2N6O and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]amino]-6-phenylbenzonitrile.

Molecular Properties

• Compound Name: 2-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]amino]-6-phenylbenzonitrile
• PubChem CID: 166692555
• Molecular Formula: C29H28F2N6O
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.23
• IUPAC Name: 2-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]amino]-6-phenylbenzonitrile
• SMILES: N#Cc1c(NC2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cccc1-c1ccccc1
• InChI: InChI=1S/C29H28F2N6O/c30-22-9-10-26(27(31)15-22)29(38,18-37-20-33-19-34-37)17-36-13-11-23(12-14-36)35-28-8-4-7-24(25(28)16-32)21-5-2-1-3-6-21/h1-10,15,19-20,23,35,38H,11-14,17-18H2
• InChIKey: OMDLERWUJSZFRG-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 90.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]amino]-6-phenylbenzonitrile?

The IUPAC name of 2-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]amino]-6-phenylbenzonitrile (CID 166692555) is 2-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]amino]-6-phenylbenzonitrile.

What is the SMILES notation for 2-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]amino]-6-phenylbenzonitrile?

The canonical SMILES for 2-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]amino]-6-phenylbenzonitrile is N#Cc1c(NC2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cccc1-c1ccccc1.

What is the InChIKey of 2-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]amino]-6-phenylbenzonitrile?

The InChIKey is OMDLERWUJSZFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O/c30-22-9-10-26(27(31)15-22)29(38,18-37-20-33-19-34-37)17-36-13-11-23(12-14-36)35-28-8-4-7-24(25(28)16-32)21-5-2-1-3-6-21/h1-10,15,19-20,23,35,38H,11-14,17-18H2.

What are the key properties of 2-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]amino]-6-phenylbenzonitrile?

2-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]amino]-6-phenylbenzonitrile has a molecular weight of 514.58 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]amino]-6-phenylbenzonitrile is sourced from PubChem (CID 166692555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).