(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-4-yl)-1-[5-[4-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol

C34H29F7N6O2 — CID 142747067

About (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-4-yl)-1-[5-[4-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-4-yl)-1-[5-[4-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol (PubChem CID 142747067) has the molecular formula C34H29F7N6O2 and a molecular weight of 686.63 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-4-yl)-1-[5-[4-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-4-yl)-1-[5-[4-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol
• PubChem CID: 142747067
• Molecular Formula: C34H29F7N6O2
• Molecular Weight: 686.63 g/mol
• Exact Mass: 686.22
• IUPAC Name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-4-yl)-1-[5-[4-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol
• SMILES: O[C@H](c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnc5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C34H29F7N6O2/c35-25-6-11-28(29(36)17-25)32(49,19-45-20-43-44-21-45)33(37,38)30-12-5-24(18-42-30)22-1-7-26(8-2-22)46-13-15-47(16-14-46)27-9-3-23(4-10-27)31(48)34(39,40)41/h1-12,17-18,20-21,31,48-49H,13-16,19H2/t31-,32+/m1/s1
• InChIKey: HAWNZENDCHYEQZ-ZWXJPIIXSA-N
• XLogP: 6.22
• TPSA: 90.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.63
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-4-yl)-1-[5-[4-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?

The IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-4-yl)-1-[5-[4-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol (CID 142747067) is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-4-yl)-1-[5-[4-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol.

What is the SMILES notation for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-4-yl)-1-[5-[4-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?

The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-4-yl)-1-[5-[4-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol is O[C@H](c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnc5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1)C(F)(F)F.

What is the InChIKey of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-4-yl)-1-[5-[4-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?

The InChIKey is HAWNZENDCHYEQZ-ZWXJPIIXSA-N. The full InChI is InChI=1S/C34H29F7N6O2/c35-25-6-11-28(29(36)17-25)32(49,19-45-20-43-44-21-45)33(37,38)30-12-5-24(18-42-30)22-1-7-26(8-2-22)46-13-15-47(16-14-46)27-9-3-23(4-10-27)31(48)34(39,40)41/h1-12,17-18,20-21,31,48-49H,13-16,19H2/t31-,32+/m1/s1.

What are the key properties of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-4-yl)-1-[5-[4-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-4-yl)-1-[5-[4-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol has a molecular weight of 686.63 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-4-yl)-1-[5-[4-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 142747067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).