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

C39H46F2N8O4 — CID 163946755

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

4-[4-[4-[4-[[(4S)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-4-methylheptan-3-yl]-1,2,4-triazol-3-one (PubChem CID 163946755) has the molecular formula C39H46F2N8O4 and a molecular weight of 728.85 g/mol. Its IUPAC name is 4-[4-[4-[4-[[(4S)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-4-methylheptan-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[(4S)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-4-methylheptan-3-yl]-1,2,4-triazol-3-one
• PubChem CID: 163946755
• Molecular Formula: C39H46F2N8O4
• Molecular Weight: 728.85 g/mol
• Exact Mass: 728.36
• IUPAC Name: 4-[4-[4-[4-[[(4S)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-4-methylheptan-3-yl]-1,2,4-triazol-3-one
• SMILES: CCCC(C)[C@H](CC)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5COC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C39H46F2N8O4/c1-4-6-28(3)37(5-2)49-38(50)48(27-44-49)32-10-8-30(9-11-32)45-17-19-46(20-18-45)31-12-14-33(15-13-31)51-22-34-23-52-39(53-34,24-47-26-42-25-43-47)35-16-7-29(40)21-36(35)41/h7-16,21,25-28,34,37H,4-6,17-20,22-24H2,1-3H3/t28?,34-,37-,39?/m0/s1
• InChIKey: RVTXNPKSCVJECF-LXXMNVTPSA-N
• XLogP: 5.97
• TPSA: 104.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.85
LogP ≤ 5	5.97
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 4-[4-[4-[4-[[(4S)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-4-methylheptan-3-yl]-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[4-[[(4S)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-4-methylheptan-3-yl]-1,2,4-triazol-3-one (CID 163946755) is 4-[4-[4-[4-[[(4S)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-4-methylheptan-3-yl]-1,2,4-triazol-3-one.

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

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

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

The InChIKey is RVTXNPKSCVJECF-LXXMNVTPSA-N. The full InChI is InChI=1S/C39H46F2N8O4/c1-4-6-28(3)37(5-2)49-38(50)48(27-44-49)32-10-8-30(9-11-32)45-17-19-46(20-18-45)31-12-14-33(15-13-31)51-22-34-23-52-39(53-34,24-47-26-42-25-43-47)35-16-7-29(40)21-36(35)41/h7-16,21,25-28,34,37H,4-6,17-20,22-24H2,1-3H3/t28?,34-,37-,39?/m0/s1.

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

4-[4-[4-[4-[[(4S)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-4-methylheptan-3-yl]-1,2,4-triazol-3-one has a molecular weight of 728.85 g/mol, XLogP of 5.97, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[(4S)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(3S)-4-methylheptan-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 163946755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).