2-(2-tert-butyl-3,3-dimethylbutyl)-4-[4-[4-[4-[[(2S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C41H50F2N8O4 — CID 59910064

About 2-(2-tert-butyl-3,3-dimethylbutyl)-4-[4-[4-[4-[[(2S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-(2-tert-butyl-3,3-dimethylbutyl)-4-[4-[4-[4-[[(2S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 59910064) has the molecular formula C41H50F2N8O4 and a molecular weight of 756.90 g/mol. Its IUPAC name is 2-(2-tert-butyl-3,3-dimethylbutyl)-4-[4-[4-[4-[[(2S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-(2-tert-butyl-3,3-dimethylbutyl)-4-[4-[4-[4-[[(2S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 59910064
• Molecular Formula: C41H50F2N8O4
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.39
• IUPAC Name: 2-(2-tert-butyl-3,3-dimethylbutyl)-4-[4-[4-[4-[[(2S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CC(C)(C)C(Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5OCC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O)C(C)(C)C
• InChI: InChI=1S/C41H50F2N8O4/c1-39(2,3)36(40(4,5)6)22-51-38(52)50(28-46-51)32-10-8-30(9-11-32)47-17-19-48(20-18-47)31-12-14-33(15-13-31)53-23-37-54-25-41(55-37,24-49-27-44-26-45-49)34-16-7-29(42)21-35(34)43/h7-16,21,26-28,36-37H,17-20,22-25H2,1-6H3/t37-,41?/m0/s1
• InChIKey: YTINIFKPVPNBSQ-ZGLUAFTOSA-N
• XLogP: 6.29
• TPSA: 104.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.90
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 2-(2-tert-butyl-3,3-dimethylbutyl)-4-[4-[4-[4-[[(2S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-(2-tert-butyl-3,3-dimethylbutyl)-4-[4-[4-[4-[[(2S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 59910064) is 2-(2-tert-butyl-3,3-dimethylbutyl)-4-[4-[4-[4-[[(2S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-(2-tert-butyl-3,3-dimethylbutyl)-4-[4-[4-[4-[[(2S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-(2-tert-butyl-3,3-dimethylbutyl)-4-[4-[4-[4-[[(2S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CC(C)(C)C(Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5OCC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O)C(C)(C)C.

What is the InChIKey of 2-(2-tert-butyl-3,3-dimethylbutyl)-4-[4-[4-[4-[[(2S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The InChIKey is YTINIFKPVPNBSQ-ZGLUAFTOSA-N. The full InChI is InChI=1S/C41H50F2N8O4/c1-39(2,3)36(40(4,5)6)22-51-38(52)50(28-46-51)32-10-8-30(9-11-32)47-17-19-48(20-18-47)31-12-14-33(15-13-31)53-23-37-54-25-41(55-37,24-49-27-44-26-45-49)34-16-7-29(42)21-35(34)43/h7-16,21,26-28,36-37H,17-20,22-25H2,1-6H3/t37-,41?/m0/s1.

What are the key properties of 2-(2-tert-butyl-3,3-dimethylbutyl)-4-[4-[4-[4-[[(2S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

2-(2-tert-butyl-3,3-dimethylbutyl)-4-[4-[4-[4-[[(2S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 756.90 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-tert-butyl-3,3-dimethylbutyl)-4-[4-[4-[4-[[(2S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 59910064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).