1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]-3-naphthalen-1-ylsulfanylurea

C32H31F2N7O3S — CID 18756087

About 1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]-3-naphthalen-1-ylsulfanylurea

1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]-3-naphthalen-1-ylsulfanylurea (PubChem CID 18756087) has the molecular formula C32H31F2N7O3S and a molecular weight of 631.71 g/mol. Its IUPAC name is 1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]-3-naphthalen-1-ylsulfanylurea.

Molecular Properties

• Compound Name: 1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]-3-naphthalen-1-ylsulfanylurea
• PubChem CID: 18756087
• Molecular Formula: C32H31F2N7O3S
• Molecular Weight: 631.71 g/mol
• Exact Mass: 631.22
• IUPAC Name: 1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]-3-naphthalen-1-ylsulfanylurea
• SMILES: O=C(NSc1cccc2ccccc12)NN1CCN(c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)CC1
• InChI: InChI=1S/C32H31F2N7O3S/c33-24-8-13-28(29(34)18-24)32(43,19-41-22-35-21-36-41)20-44-26-11-9-25(10-12-26)39-14-16-40(17-15-39)37-31(42)38-45-30-7-3-5-23-4-1-2-6-27(23)30/h1-13,18,21-22,43H,14-17,19-20H2,(H2,37,38,42)
• InChIKey: QZGPTCLBKLQRGF-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 107.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.71
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]-3-naphthalen-1-ylsulfanylurea?

The IUPAC name of 1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]-3-naphthalen-1-ylsulfanylurea (CID 18756087) is 1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]-3-naphthalen-1-ylsulfanylurea.

What is the SMILES notation for 1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]-3-naphthalen-1-ylsulfanylurea?

The canonical SMILES for 1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]-3-naphthalen-1-ylsulfanylurea is O=C(NSc1cccc2ccccc12)NN1CCN(c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)CC1.

What is the InChIKey of 1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]-3-naphthalen-1-ylsulfanylurea?

The InChIKey is QZGPTCLBKLQRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O3S/c33-24-8-13-28(29(34)18-24)32(43,19-41-22-35-21-36-41)20-44-26-11-9-25(10-12-26)39-14-16-40(17-15-39)37-31(42)38-45-30-7-3-5-23-4-1-2-6-27(23)30/h1-13,18,21-22,43H,14-17,19-20H2,(H2,37,38,42).

What are the key properties of 1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]-3-naphthalen-1-ylsulfanylurea?

1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]-3-naphthalen-1-ylsulfanylurea has a molecular weight of 631.71 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]-3-naphthalen-1-ylsulfanylurea is sourced from PubChem (CID 18756087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).