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

C61H60BF10N15O5 — CID 158093101

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

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoro-1-[1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]triazol-4-yl]ethanol (PubChem CID 158093101) has the molecular formula C61H60BF10N15O5 and a molecular weight of 1284.04 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoro-1-[1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]triazol-4-yl]ethanol.

Molecular Properties

• Compound Name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoro-1-[1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]triazol-4-yl]ethanol
• PubChem CID: 158093101
• Molecular Formula: C61H60BF10N15O5
• Molecular Weight: 1284.04 g/mol
• Exact Mass: 1283.48
• IUPAC Name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoro-1-[1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]triazol-4-yl]ethanol
• SMILES: CC1(C)OB(c2ccc(N3CCN(c4ccc(-n5cc(C(O)C(F)(F)F)nn5)cc4)CC3)cc2)OC1(C)C.OC(c1cn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@](O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)nn1)C(F)(F)F
• InChI: InChI=1S/C35H29F7N10O2.C26H31BF3N5O3/c36-24-4-11-28(29(37)17-24)33(54,20-51-21-44-46-48-51)34(38,39)31-12-3-23(18-43-31)22-1-5-25(6-2-22)49-13-15-50(16-14-49)26-7-9-27(10-8-26)52-19-30(45-47-52)32(53)35(40,41)42;1-24(2)25(3,4)38-27(37-24)18-5-7-19(8-6-18)33-13-15-34(16-14-33)20-9-11-21(12-10-20)35-17-22(31-32-35)23(36)26(28,29)30/h1-12,17-19,21,32,53-54H,13-16,20H2;5-12,17,23,36H,13-16H2,1-4H3/t32?,33-;/m0./s1
• InChIKey: FOIOAMUZTZHQQG-FOZSKFRZSA-N
• XLogP: 8.68
• TPSA: 210.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.04
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoro-1-[1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]triazol-4-yl]ethanol (CID 158093101) is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoro-1-[1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]triazol-4-yl]ethanol.

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

The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoro-1-[1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]triazol-4-yl]ethanol is CC1(C)OB(c2ccc(N3CCN(c4ccc(-n5cc(C(O)C(F)(F)F)nn5)cc4)CC3)cc2)OC1(C)C.OC(c1cn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@](O)(Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)nn1)C(F)(F)F.

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

The InChIKey is FOIOAMUZTZHQQG-FOZSKFRZSA-N. The full InChI is InChI=1S/C35H29F7N10O2.C26H31BF3N5O3/c36-24-4-11-28(29(37)17-24)33(54,20-51-21-44-46-48-51)34(38,39)31-12-3-23(18-43-31)22-1-5-25(6-2-22)49-13-15-50(16-14-49)26-7-9-27(10-8-26)52-19-30(45-47-52)32(53)35(40,41)42;1-24(2)25(3,4)38-27(37-24)18-5-7-19(8-6-18)33-13-15-34(16-14-33)20-9-11-21(12-10-20)35-17-22(31-32-35)23(36)26(28,29)30/h1-12,17-19,21,32,53-54H,13-16,20H2;5-12,17,23,36H,13-16H2,1-4H3/t32?,33-;/m0./s1.

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

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoro-1-[1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]triazol-4-yl]ethanol has a molecular weight of 1284.04 g/mol, XLogP of 8.68, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)triazol-1-yl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoro-1-[1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]triazol-4-yl]ethanol is sourced from PubChem (CID 158093101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).