4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-[(1-hydroxy-3-methylbutan-2-yl)amino]butan-2-yl]-1,2,4-triazol-3-one

C40H49F2N9O5 — CID 70098662

About 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-[(1-hydroxy-3-methylbutan-2-yl)amino]butan-2-yl]-1,2,4-triazol-3-one

4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-[(1-hydroxy-3-methylbutan-2-yl)amino]butan-2-yl]-1,2,4-triazol-3-one (PubChem CID 70098662) has the molecular formula C40H49F2N9O5 and a molecular weight of 773.89 g/mol. Its IUPAC name is 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-[(1-hydroxy-3-methylbutan-2-yl)amino]butan-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-[(1-hydroxy-3-methylbutan-2-yl)amino]butan-2-yl]-1,2,4-triazol-3-one
• PubChem CID: 70098662
• Molecular Formula: C40H49F2N9O5
• Molecular Weight: 773.89 g/mol
• Exact Mass: 773.38
• IUPAC Name: 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-[(1-hydroxy-3-methylbutan-2-yl)amino]butan-2-yl]-1,2,4-triazol-3-one
• SMILES: CC(C)C(CO)N[C@@H](C)[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C40H49F2N9O5/c1-27(2)38(20-52)46-28(3)29(4)51-39(53)50(26-45-51)33-8-6-31(7-9-33)47-15-17-48(18-16-47)32-10-12-34(13-11-32)54-21-35-22-55-40(56-35,23-49-25-43-24-44-49)36-14-5-30(41)19-37(36)42/h5-14,19,24-29,35,38,46,52H,15-18,20-23H2,1-4H3/t28-,29-,35+,38?,40+/m0/s1
• InChIKey: KYWXMLJLNIVSEL-SCZCANSRSA-N
• XLogP: 4.13
• TPSA: 136.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.89
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-[(1-hydroxy-3-methylbutan-2-yl)amino]butan-2-yl]-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-[(1-hydroxy-3-methylbutan-2-yl)amino]butan-2-yl]-1,2,4-triazol-3-one (CID 70098662) is 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-[(1-hydroxy-3-methylbutan-2-yl)amino]butan-2-yl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-[(1-hydroxy-3-methylbutan-2-yl)amino]butan-2-yl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-[(1-hydroxy-3-methylbutan-2-yl)amino]butan-2-yl]-1,2,4-triazol-3-one is CC(C)C(CO)N[C@@H](C)[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-[(1-hydroxy-3-methylbutan-2-yl)amino]butan-2-yl]-1,2,4-triazol-3-one?

The InChIKey is KYWXMLJLNIVSEL-SCZCANSRSA-N. The full InChI is InChI=1S/C40H49F2N9O5/c1-27(2)38(20-52)46-28(3)29(4)51-39(53)50(26-45-51)33-8-6-31(7-9-33)47-15-17-48(18-16-47)32-10-12-34(13-11-32)54-21-35-22-55-40(56-35,23-49-25-43-24-44-49)36-14-5-30(41)19-37(36)42/h5-14,19,24-29,35,38,46,52H,15-18,20-23H2,1-4H3/t28-,29-,35+,38?,40+/m0/s1.

What are the key properties of 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-[(1-hydroxy-3-methylbutan-2-yl)amino]butan-2-yl]-1,2,4-triazol-3-one?

4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-[(1-hydroxy-3-methylbutan-2-yl)amino]butan-2-yl]-1,2,4-triazol-3-one has a molecular weight of 773.89 g/mol, XLogP of 4.13, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-3-[(1-hydroxy-3-methylbutan-2-yl)amino]butan-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 70098662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).