N-(4-chlorophenyl)-4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazine-1-carboxamide

C28H27ClF2N6O3 — CID 10120645

About N-(4-chlorophenyl)-4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazine-1-carboxamide

N-(4-chlorophenyl)-4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazine-1-carboxamide (PubChem CID 10120645) has the molecular formula C28H27ClF2N6O3 and a molecular weight of 569.01 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazine-1-carboxamide
• PubChem CID: 10120645
• Molecular Formula: C28H27ClF2N6O3
• Molecular Weight: 569.01 g/mol
• Exact Mass: 568.18
• IUPAC Name: N-(4-chlorophenyl)-4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazine-1-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)CC1
• InChI: InChI=1S/C28H27ClF2N6O3/c29-20-1-4-22(5-2-20)34-27(38)36-13-11-35(12-14-36)23-6-8-24(9-7-23)40-17-28(39,16-37-19-32-18-33-37)25-10-3-21(30)15-26(25)31/h1-10,15,18-19,39H,11-14,16-17H2,(H,34,38)
• InChIKey: ATGXUWGGZWHNRE-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.01
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazine-1-carboxamide?

The IUPAC name of N-(4-chlorophenyl)-4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazine-1-carboxamide (CID 10120645) is N-(4-chlorophenyl)-4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazine-1-carboxamide.

What is the SMILES notation for N-(4-chlorophenyl)-4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazine-1-carboxamide?

The canonical SMILES for N-(4-chlorophenyl)-4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)CC1.

What is the InChIKey of N-(4-chlorophenyl)-4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazine-1-carboxamide?

The InChIKey is ATGXUWGGZWHNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N6O3/c29-20-1-4-22(5-2-20)34-27(38)36-13-11-35(12-14-36)23-6-8-24(9-7-23)40-17-28(39,16-37-19-32-18-33-37)25-10-3-21(30)15-26(25)31/h1-10,15,18-19,39H,11-14,16-17H2,(H,34,38).

What are the key properties of N-(4-chlorophenyl)-4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazine-1-carboxamide?

N-(4-chlorophenyl)-4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazine-1-carboxamide has a molecular weight of 569.01 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 10120645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).