4-[4-[2-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]anilino]ethylamino]phenyl]-2-[(3S,4S)-3-hydroxy-2,6-dimethylhepta-1,6-dien-4-yl]-1,2,4-triazol-3-one

C39H44F2N8O4 — CID 163556554

About 4-[4-[2-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]anilino]ethylamino]phenyl]-2-[(3S,4S)-3-hydroxy-2,6-dimethylhepta-1,6-dien-4-yl]-1,2,4-triazol-3-one

4-[4-[2-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]anilino]ethylamino]phenyl]-2-[(3S,4S)-3-hydroxy-2,6-dimethylhepta-1,6-dien-4-yl]-1,2,4-triazol-3-one (PubChem CID 163556554) has the molecular formula C39H44F2N8O4 and a molecular weight of 726.83 g/mol. Its IUPAC name is 4-[4-[2-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]anilino]ethylamino]phenyl]-2-[(3S,4S)-3-hydroxy-2,6-dimethylhepta-1,6-dien-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]anilino]ethylamino]phenyl]-2-[(3S,4S)-3-hydroxy-2,6-dimethylhepta-1,6-dien-4-yl]-1,2,4-triazol-3-one
• PubChem CID: 163556554
• Molecular Formula: C39H44F2N8O4
• Molecular Weight: 726.83 g/mol
• Exact Mass: 726.35
• IUPAC Name: 4-[4-[2-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]anilino]ethylamino]phenyl]-2-[(3S,4S)-3-hydroxy-2,6-dimethylhepta-1,6-dien-4-yl]-1,2,4-triazol-3-one
• SMILES: C=C(C)C[C@@H]([C@@H](O)C(=C)C)n1ncn(-c2ccc(NCCNc3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(F)cc5F)C4)cc3)cc2)c1=O
• InChI: InChI=1S/C39H44F2N8O4/c1-26(2)17-36(37(50)27(3)4)49-38(51)48(25-46-49)32-10-6-30(7-11-32)43-15-16-44-31-8-12-33(13-9-31)52-20-28-19-39(53-21-28,22-47-24-42-23-45-47)34-14-5-29(40)18-35(34)41/h5-14,18,23-25,28,36-37,43-44,50H,1,3,15-17,19-22H2,2,4H3/t28-,36+,37+,39+/m1/s1
• InChIKey: FNODEAIHTNEFFO-WROLNVFFSA-N
• XLogP: 5.88
• TPSA: 133.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.83
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]anilino]ethylamino]phenyl]-2-[(3S,4S)-3-hydroxy-2,6-dimethylhepta-1,6-dien-4-yl]-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[2-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]anilino]ethylamino]phenyl]-2-[(3S,4S)-3-hydroxy-2,6-dimethylhepta-1,6-dien-4-yl]-1,2,4-triazol-3-one (CID 163556554) is 4-[4-[2-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]anilino]ethylamino]phenyl]-2-[(3S,4S)-3-hydroxy-2,6-dimethylhepta-1,6-dien-4-yl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[4-[2-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]anilino]ethylamino]phenyl]-2-[(3S,4S)-3-hydroxy-2,6-dimethylhepta-1,6-dien-4-yl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-[4-[2-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]anilino]ethylamino]phenyl]-2-[(3S,4S)-3-hydroxy-2,6-dimethylhepta-1,6-dien-4-yl]-1,2,4-triazol-3-one is C=C(C)C[C@@H]([C@@H](O)C(=C)C)n1ncn(-c2ccc(NCCNc3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(F)cc5F)C4)cc3)cc2)c1=O.

What is the InChIKey of 4-[4-[2-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]anilino]ethylamino]phenyl]-2-[(3S,4S)-3-hydroxy-2,6-dimethylhepta-1,6-dien-4-yl]-1,2,4-triazol-3-one?

The InChIKey is FNODEAIHTNEFFO-WROLNVFFSA-N. The full InChI is InChI=1S/C39H44F2N8O4/c1-26(2)17-36(37(50)27(3)4)49-38(51)48(25-46-49)32-10-6-30(7-11-32)43-15-16-44-31-8-12-33(13-9-31)52-20-28-19-39(53-21-28,22-47-24-42-23-45-47)34-14-5-29(40)18-35(34)41/h5-14,18,23-25,28,36-37,43-44,50H,1,3,15-17,19-22H2,2,4H3/t28-,36+,37+,39+/m1/s1.

What are the key properties of 4-[4-[2-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]anilino]ethylamino]phenyl]-2-[(3S,4S)-3-hydroxy-2,6-dimethylhepta-1,6-dien-4-yl]-1,2,4-triazol-3-one?

4-[4-[2-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]anilino]ethylamino]phenyl]-2-[(3S,4S)-3-hydroxy-2,6-dimethylhepta-1,6-dien-4-yl]-1,2,4-triazol-3-one has a molecular weight of 726.83 g/mol, XLogP of 5.88, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]anilino]ethylamino]phenyl]-2-[(3S,4S)-3-hydroxy-2,6-dimethylhepta-1,6-dien-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 163556554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).