1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 9-phosphonooxynonanoate

C49H63F2N8O12P — CID 137471486

About 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 9-phosphonooxynonanoate

1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 9-phosphonooxynonanoate (PubChem CID 137471486) has the molecular formula C49H63F2N8O12P and a molecular weight of 1025.06 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 9-phosphonooxynonanoate.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 9-phosphonooxynonanoate
• PubChem CID: 137471486
• Molecular Formula: C49H63F2N8O12P
• Molecular Weight: 1025.06 g/mol
• Exact Mass: 1024.43
• IUPAC Name: 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 9-phosphonooxynonanoate
• SMILES: CC[C@@H](C(C)OC(=O)OC(C)OC(=O)CCCCCCCCOP(=O)(O)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C49H63F2N8O12P/c1-4-45(35(2)69-48(62)71-36(3)70-46(60)11-9-7-5-6-8-10-26-68-72(63,64)65)59-47(61)58(34-54-59)41-15-13-39(14-16-41)55-22-24-56(25-23-55)40-17-19-42(20-18-40)66-29-37-28-49(67-30-37,31-57-33-52-32-53-57)43-21-12-38(50)27-44(43)51/h12-21,27,32-37,45H,4-11,22-26,28-31H2,1-3H3,(H2,63,64,65)/t35?,36?,37-,45+,49+/m1/s1
• InChIKey: JSZLKINOLGHTSS-UCVSMYSQSA-N
• XLogP: 7.46
• TPSA: 224.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.06
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 9-phosphonooxynonanoate?

The IUPAC name of 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 9-phosphonooxynonanoate (CID 137471486) is 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 9-phosphonooxynonanoate.

What is the SMILES notation for 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 9-phosphonooxynonanoate?

The canonical SMILES for 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 9-phosphonooxynonanoate is CC[C@@H](C(C)OC(=O)OC(C)OC(=O)CCCCCCCCOP(=O)(O)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 9-phosphonooxynonanoate?

The InChIKey is JSZLKINOLGHTSS-UCVSMYSQSA-N. The full InChI is InChI=1S/C49H63F2N8O12P/c1-4-45(35(2)69-48(62)71-36(3)70-46(60)11-9-7-5-6-8-10-26-68-72(63,64)65)59-47(61)58(34-54-59)41-15-13-39(14-16-41)55-22-24-56(25-23-55)40-17-19-42(20-18-40)66-29-37-28-49(67-30-37,31-57-33-52-32-53-57)43-21-12-38(50)27-44(43)51/h12-21,27,32-37,45H,4-11,22-26,28-31H2,1-3H3,(H2,63,64,65)/t35?,36?,37-,45+,49+/m1/s1.

What are the key properties of 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 9-phosphonooxynonanoate?

1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 9-phosphonooxynonanoate has a molecular weight of 1025.06 g/mol, XLogP of 7.46, 25 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl]oxycarbonyloxyethyl 9-phosphonooxynonanoate is sourced from PubChem (CID 137471486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).