1-[(2S,3S)-3-[4-[4-[4-[4-[[(3S)-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]oxypropyl dihydrogen phosphate

C40H49F2N8O8P — CID 58756619

About 1-[(2S,3S)-3-[4-[4-[4-[4-[[(3S)-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]oxypropyl dihydrogen phosphate

1-[(2S,3S)-3-[4-[4-[4-[4-[[(3S)-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]oxypropyl dihydrogen phosphate (PubChem CID 58756619) has the molecular formula C40H49F2N8O8P and a molecular weight of 838.85 g/mol. Its IUPAC name is 1-[(2S,3S)-3-[4-[4-[4-[4-[[(3S)-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]oxypropyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 1-[(2S,3S)-3-[4-[4-[4-[4-[[(3S)-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]oxypropyl dihydrogen phosphate
• PubChem CID: 58756619
• Molecular Formula: C40H49F2N8O8P
• Molecular Weight: 838.85 g/mol
• Exact Mass: 838.34
• IUPAC Name: 1-[(2S,3S)-3-[4-[4-[4-[4-[[(3S)-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]oxypropyl dihydrogen phosphate
• SMILES: CCC(O[C@@H](C)[C@H](CC)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O)OP(=O)(O)O
• InChI: InChI=1S/C40H49F2N8O8P/c1-4-37(28(3)57-38(5-2)58-59(52,53)54)50-39(51)49(27-45-50)33-9-7-31(8-10-33)46-16-18-47(19-17-46)32-11-13-34(14-12-32)55-22-29-21-40(56-23-29,24-48-26-43-25-44-48)35-15-6-30(41)20-36(35)42/h6-15,20,25-29,37-38H,4-5,16-19,21-24H2,1-3H3,(H2,52,53,54)/t28-,29-,37-,38?,40?/m0/s1
• InChIKey: CAJWTVWVRHRVFX-YBDFTFLMSA-N
• XLogP: 5.44
• TPSA: 171.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.85
LogP ≤ 5	5.44
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'}, {'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-[(2S,3S)-3-[4-[4-[4-[4-[[(3S)-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]oxypropyl dihydrogen phosphate?

The IUPAC name of 1-[(2S,3S)-3-[4-[4-[4-[4-[[(3S)-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]oxypropyl dihydrogen phosphate (CID 58756619) is 1-[(2S,3S)-3-[4-[4-[4-[4-[[(3S)-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]oxypropyl dihydrogen phosphate.

What is the SMILES notation for 1-[(2S,3S)-3-[4-[4-[4-[4-[[(3S)-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]oxypropyl dihydrogen phosphate?

The canonical SMILES for 1-[(2S,3S)-3-[4-[4-[4-[4-[[(3S)-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]oxypropyl dihydrogen phosphate is CCC(O[C@@H](C)[C@H](CC)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O)OP(=O)(O)O.

What is the InChIKey of 1-[(2S,3S)-3-[4-[4-[4-[4-[[(3S)-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]oxypropyl dihydrogen phosphate?

The InChIKey is CAJWTVWVRHRVFX-YBDFTFLMSA-N. The full InChI is InChI=1S/C40H49F2N8O8P/c1-4-37(28(3)57-38(5-2)58-59(52,53)54)50-39(51)49(27-45-50)33-9-7-31(8-10-33)46-16-18-47(19-17-46)32-11-13-34(14-12-32)55-22-29-21-40(56-23-29,24-48-26-43-25-44-48)35-15-6-30(41)20-36(35)42/h6-15,20,25-29,37-38H,4-5,16-19,21-24H2,1-3H3,(H2,52,53,54)/t28-,29-,37-,38?,40?/m0/s1.

What are the key properties of 1-[(2S,3S)-3-[4-[4-[4-[4-[[(3S)-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]oxypropyl dihydrogen phosphate?

1-[(2S,3S)-3-[4-[4-[4-[4-[[(3S)-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]oxypropyl dihydrogen phosphate has a molecular weight of 838.85 g/mol, XLogP of 5.44, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S)-3-[4-[4-[4-[4-[[(3S)-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]oxypropyl dihydrogen phosphate is sourced from PubChem (CID 58756619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).