N-(2,5-difluorophenyl)-4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]benzamide

C38H36F4N6O3 — CID 121384812

About N-(2,5-difluorophenyl)-4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]benzamide

N-(2,5-difluorophenyl)-4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]benzamide (PubChem CID 121384812) has the molecular formula C38H36F4N6O3 and a molecular weight of 700.74 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-(2,5-difluorophenyl)-4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]benzamide
• PubChem CID: 121384812
• Molecular Formula: C38H36F4N6O3
• Molecular Weight: 700.74 g/mol
• Exact Mass: 700.28
• IUPAC Name: N-(2,5-difluorophenyl)-4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]benzamide
• SMILES: Cc1cc(N2CCN(c3ccc(C(=O)Nc4cc(F)ccc4F)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1
• InChI: InChI=1S/C38H36F4N6O3/c1-25-16-31(47-14-12-46(13-15-47)30-6-2-27(3-7-30)37(49)45-35-18-29(40)5-10-33(35)41)8-11-36(25)50-20-26-19-38(51-21-26,22-48-24-43-23-44-48)32-9-4-28(39)17-34(32)42/h2-11,16-18,23-24,26H,12-15,19-22H2,1H3,(H,45,49)/t26-,38+/m1/s1
• InChIKey: IXNBZAZJWNIJPC-BVFDSDPOSA-N
• XLogP: 6.73
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.74
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2,5-difluorophenyl)-4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]benzamide?

The IUPAC name of N-(2,5-difluorophenyl)-4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]benzamide (CID 121384812) is N-(2,5-difluorophenyl)-4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-(2,5-difluorophenyl)-4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-(2,5-difluorophenyl)-4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]benzamide is Cc1cc(N2CCN(c3ccc(C(=O)Nc4cc(F)ccc4F)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1.

What is the InChIKey of N-(2,5-difluorophenyl)-4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]benzamide?

The InChIKey is IXNBZAZJWNIJPC-BVFDSDPOSA-N. The full InChI is InChI=1S/C38H36F4N6O3/c1-25-16-31(47-14-12-46(13-15-47)30-6-2-27(3-7-30)37(49)45-35-18-29(40)5-10-33(35)41)8-11-36(25)50-20-26-19-38(51-21-26,22-48-24-43-23-44-48)32-9-4-28(39)17-34(32)42/h2-11,16-18,23-24,26H,12-15,19-22H2,1H3,(H,45,49)/t26-,38+/m1/s1.

What are the key properties of N-(2,5-difluorophenyl)-4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]benzamide?

N-(2,5-difluorophenyl)-4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]benzamide has a molecular weight of 700.74 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-difluorophenyl)-4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 121384812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).