N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide

C35H31F7N8O3 — CID 142746999

About N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide

N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide (PubChem CID 142746999) has the molecular formula C35H31F7N8O3 and a molecular weight of 744.67 g/mol. Its IUPAC name is N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide
• PubChem CID: 142746999
• Molecular Formula: C35H31F7N8O3
• Molecular Weight: 744.67 g/mol
• Exact Mass: 744.24
• IUPAC Name: N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide
• SMILES: C[C@](c1ccc(F)cc1F)(n1nn[nH]c1=O)C(F)(F)c1ccc(-c2ccc(N3CCN(c4ccc(NC(=O)C(O)CC(F)(F)F)cc4)CC3)cc2)cn1
• InChI: InChI=1S/C35H31F7N8O3/c1-33(50-32(53)45-46-47-50,27-12-5-23(36)18-28(27)37)35(41,42)30-13-4-22(20-43-30)21-2-8-25(9-3-21)48-14-16-49(17-15-48)26-10-6-24(7-11-26)44-31(52)29(51)19-34(38,39)40/h2-13,18,20,29,51H,14-17,19H2,1H3,(H,44,52)(H,45,47,53)/t29?,33-/m1/s1
• InChIKey: NHDYSQRKYBKEHG-FYEOKJGGSA-N
• XLogP: 5.44
• TPSA: 132.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.67
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide?

The IUPAC name of N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide (CID 142746999) is N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide.

What is the SMILES notation for N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide?

The canonical SMILES for N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide is C[C@](c1ccc(F)cc1F)(n1nn[nH]c1=O)C(F)(F)c1ccc(-c2ccc(N3CCN(c4ccc(NC(=O)C(O)CC(F)(F)F)cc4)CC3)cc2)cn1.

What is the InChIKey of N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide?

The InChIKey is NHDYSQRKYBKEHG-FYEOKJGGSA-N. The full InChI is InChI=1S/C35H31F7N8O3/c1-33(50-32(53)45-46-47-50,27-12-5-23(36)18-28(27)37)35(41,42)30-13-4-22(20-43-30)21-2-8-25(9-3-21)48-14-16-49(17-15-48)26-10-6-24(7-11-26)44-31(52)29(51)19-34(38,39)40/h2-13,18,20,29,51H,14-17,19H2,1H3,(H,44,52)(H,45,47,53)/t29?,33-/m1/s1.

What are the key properties of N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide?

N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide has a molecular weight of 744.67 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-(5-oxo-1H-tetrazol-4-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide is sourced from PubChem (CID 142746999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).