1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-(2-oxoethyl)carbamate

C42H50F2N9O7+ — CID 140959733

About 1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-(2-oxoethyl)carbamate

1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-(2-oxoethyl)carbamate (PubChem CID 140959733) has the molecular formula C42H50F2N9O7+ and a molecular weight of 830.91 g/mol. Its IUPAC name is 1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-(2-oxoethyl)carbamate.

Molecular Properties

• Compound Name: 1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-(2-oxoethyl)carbamate
• PubChem CID: 140959733
• Molecular Formula: C42H50F2N9O7+
• Molecular Weight: 830.91 g/mol
• Exact Mass: 830.38
• IUPAC Name: 1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-(2-oxoethyl)carbamate
• SMILES: CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6c[n+](C(C)OC(=O)NCC=O)cn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C42H49F2N9O7/c1-4-39(29(2)55)53-41(57)52(27-47-53)35-8-6-33(7-9-35)48-16-18-49(19-17-48)34-10-12-36(13-11-34)58-23-31-22-42(59-24-31,37-14-5-32(43)21-38(37)44)25-51-28-50(26-46-51)30(3)60-40(56)45-15-20-54/h5-14,20-21,26-31,39,55H,4,15-19,22-25H2,1-3H3/p+1/t29-,30?,31+,39-,42-/m0/s1
• InChIKey: NOZHFUBTOPOFNR-DQGGDLFMSA-O
• XLogP: 3.91
• TPSA: 162.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.91
LogP ≤ 5	3.91
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-(2-oxoethyl)carbamate?

The IUPAC name of 1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-(2-oxoethyl)carbamate (CID 140959733) is 1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-(2-oxoethyl)carbamate.

What is the SMILES notation for 1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-(2-oxoethyl)carbamate?

The canonical SMILES for 1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-(2-oxoethyl)carbamate is CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6c[n+](C(C)OC(=O)NCC=O)cn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-(2-oxoethyl)carbamate?

The InChIKey is NOZHFUBTOPOFNR-DQGGDLFMSA-O. The full InChI is InChI=1S/C42H49F2N9O7/c1-4-39(29(2)55)53-41(57)52(27-47-53)35-8-6-33(7-9-35)48-16-18-49(19-17-48)34-10-12-36(13-11-34)58-23-31-22-42(59-24-31,37-14-5-32(43)21-38(37)44)25-51-28-50(26-46-51)30(3)60-40(56)45-15-20-54/h5-14,20-21,26-31,39,55H,4,15-19,22-25H2,1-3H3/p+1/t29-,30?,31+,39-,42-/m0/s1.

What are the key properties of 1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-(2-oxoethyl)carbamate?

1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-(2-oxoethyl)carbamate has a molecular weight of 830.91 g/mol, XLogP of 3.91, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]phenoxy]methyl]oxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethyl N-(2-oxoethyl)carbamate is sourced from PubChem (CID 140959733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).