1-[4-[(3-chlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C23H25ClF2N4O2 — CID 71593594

About 1-[4-[(3-chlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-[4-[(3-chlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 71593594) has the molecular formula C23H25ClF2N4O2 and a molecular weight of 462.93 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[(3-chlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 71593594
• Molecular Formula: C23H25ClF2N4O2
• Molecular Weight: 462.93 g/mol
• Exact Mass: 462.16
• IUPAC Name: 1-[4-[(3-chlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: OC(CN1CCC(OCc2cccc(Cl)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C23H25ClF2N4O2/c24-18-3-1-2-17(10-18)12-32-20-6-8-29(9-7-20)13-23(31,14-30-16-27-15-28-30)21-5-4-19(25)11-22(21)26/h1-5,10-11,15-16,20,31H,6-9,12-14H2
• InChIKey: CPFWYNACLNJLNV-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 63.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.93
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

The IUPAC name of 1-[4-[(3-chlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 71593594) is 1-[4-[(3-chlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

What is the SMILES notation for 1-[4-[(3-chlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

The canonical SMILES for 1-[4-[(3-chlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN1CCC(OCc2cccc(Cl)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 1-[4-[(3-chlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

The InChIKey is CPFWYNACLNJLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N4O2/c24-18-3-1-2-17(10-18)12-32-20-6-8-29(9-7-20)13-23(31,14-30-16-27-15-28-30)21-5-4-19(25)11-22(21)26/h1-5,10-11,15-16,20,31H,6-9,12-14H2.

What are the key properties of 1-[4-[(3-chlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

1-[4-[(3-chlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 462.93 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3-chlorophenyl)methoxy]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 71593594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).