[1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]anilino]-4,4,4-trifluoro-1-oxobutan-2-yl] carbamate

C36H32F7N9O4 — CID 137407244

About [1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]anilino]-4,4,4-trifluoro-1-oxobutan-2-yl] carbamate

[1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]anilino]-4,4,4-trifluoro-1-oxobutan-2-yl] carbamate (PubChem CID 137407244) has the molecular formula C36H32F7N9O4 and a molecular weight of 787.70 g/mol. Its IUPAC name is [1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]anilino]-4,4,4-trifluoro-1-oxobutan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]anilino]-4,4,4-trifluoro-1-oxobutan-2-yl] carbamate
• PubChem CID: 137407244
• Molecular Formula: C36H32F7N9O4
• Molecular Weight: 787.70 g/mol
• Exact Mass: 787.25
• IUPAC Name: [1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]anilino]-4,4,4-trifluoro-1-oxobutan-2-yl] carbamate
• SMILES: NC(=O)OC(CC(F)(F)F)C(=O)Nc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1
• InChI: InChI=1S/C36H32F7N9O4/c37-24-4-11-28(29(38)17-24)34(55,20-52-21-46-48-49-52)36(42,43)31-12-3-23(19-45-31)22-1-7-26(8-2-22)50-13-15-51(16-14-50)27-9-5-25(6-10-27)47-32(53)30(56-33(44)54)18-35(39,40)41/h1-12,17,19,21,30,55H,13-16,18,20H2,(H2,44,54)(H,47,53)/t30?,34-/m0/s1
• InChIKey: IXFXWHXSKNATKI-WQMUIRCLSA-N
• XLogP: 5.37
• TPSA: 164.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.70
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]anilino]-4,4,4-trifluoro-1-oxobutan-2-yl] carbamate?

The IUPAC name of [1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]anilino]-4,4,4-trifluoro-1-oxobutan-2-yl] carbamate (CID 137407244) is [1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]anilino]-4,4,4-trifluoro-1-oxobutan-2-yl] carbamate.

What is the SMILES notation for [1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]anilino]-4,4,4-trifluoro-1-oxobutan-2-yl] carbamate?

The canonical SMILES for [1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]anilino]-4,4,4-trifluoro-1-oxobutan-2-yl] carbamate is NC(=O)OC(CC(F)(F)F)C(=O)Nc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1.

What is the InChIKey of [1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]anilino]-4,4,4-trifluoro-1-oxobutan-2-yl] carbamate?

The InChIKey is IXFXWHXSKNATKI-WQMUIRCLSA-N. The full InChI is InChI=1S/C36H32F7N9O4/c37-24-4-11-28(29(38)17-24)34(55,20-52-21-46-48-49-52)36(42,43)31-12-3-23(19-45-31)22-1-7-26(8-2-22)50-13-15-51(16-14-50)27-9-5-25(6-10-27)47-32(53)30(56-33(44)54)18-35(39,40)41/h1-12,17,19,21,30,55H,13-16,18,20H2,(H2,44,54)(H,47,53)/t30?,34-/m0/s1.

What are the key properties of [1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]anilino]-4,4,4-trifluoro-1-oxobutan-2-yl] carbamate?

[1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]anilino]-4,4,4-trifluoro-1-oxobutan-2-yl] carbamate has a molecular weight of 787.70 g/mol, XLogP of 5.37, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]anilino]-4,4,4-trifluoro-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 137407244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).