4-[4-[(2S)-3-[4-[5-(2-carboxy-1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazol-3-yl]anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-2-fluorobenzoic acid

C40H41F5N6O8 — CID 122528276

About 4-[4-[(2S)-3-[4-[5-(2-carboxy-1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazol-3-yl]anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-2-fluorobenzoic acid

4-[4-[(2S)-3-[4-[5-(2-carboxy-1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazol-3-yl]anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-2-fluorobenzoic acid (PubChem CID 122528276) has the molecular formula C40H41F5N6O8 and a molecular weight of 828.79 g/mol. Its IUPAC name is 4-[4-[(2S)-3-[4-[5-(2-carboxy-1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazol-3-yl]anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[(2S)-3-[4-[5-(2-carboxy-1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazol-3-yl]anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-2-fluorobenzoic acid
• PubChem CID: 122528276
• Molecular Formula: C40H41F5N6O8
• Molecular Weight: 828.79 g/mol
• Exact Mass: 828.29
• IUPAC Name: 4-[4-[(2S)-3-[4-[5-(2-carboxy-1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazol-3-yl]anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-2-fluorobenzoic acid
• SMILES: CC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)c(F)c3)cc2)C(=O)Nc2ccc(-c3n[nH]c(C(F)(F)C(F)(F)C(=O)O)n3)cc2)CC1
• InChI: InChI=1S/C40H41F5N6O8/c1-38(2,3)59-37(58)46-20-22-6-10-25(11-7-22)32(52)48-30(18-21-4-8-23(9-5-21)26-14-17-28(34(54)55)29(41)19-26)33(53)47-27-15-12-24(13-16-27)31-49-35(51-50-31)39(42,43)40(44,45)36(56)57/h4-5,8-9,12-17,19,22,25,30H,6-7,10-11,18,20H2,1-3H3,(H,46,58)(H,47,53)(H,48,52)(H,54,55)(H,56,57)(H,49,50,51)/t22?,25?,30-/m0/s1
• InChIKey: GYDRNHDFIINHSR-BYQFEBCPSA-N
• XLogP: 6.78
• TPSA: 212.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.79
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-3-[4-[5-(2-carboxy-1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazol-3-yl]anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-2-fluorobenzoic acid?

The IUPAC name of 4-[4-[(2S)-3-[4-[5-(2-carboxy-1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazol-3-yl]anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-2-fluorobenzoic acid (CID 122528276) is 4-[4-[(2S)-3-[4-[5-(2-carboxy-1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazol-3-yl]anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[4-[(2S)-3-[4-[5-(2-carboxy-1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazol-3-yl]anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-2-fluorobenzoic acid?

The canonical SMILES for 4-[4-[(2S)-3-[4-[5-(2-carboxy-1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazol-3-yl]anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-2-fluorobenzoic acid is CC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)c(F)c3)cc2)C(=O)Nc2ccc(-c3n[nH]c(C(F)(F)C(F)(F)C(=O)O)n3)cc2)CC1.

What is the InChIKey of 4-[4-[(2S)-3-[4-[5-(2-carboxy-1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazol-3-yl]anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-2-fluorobenzoic acid?

The InChIKey is GYDRNHDFIINHSR-BYQFEBCPSA-N. The full InChI is InChI=1S/C40H41F5N6O8/c1-38(2,3)59-37(58)46-20-22-6-10-25(11-7-22)32(52)48-30(18-21-4-8-23(9-5-21)26-14-17-28(34(54)55)29(41)19-26)33(53)47-27-15-12-24(13-16-27)31-49-35(51-50-31)39(42,43)40(44,45)36(56)57/h4-5,8-9,12-17,19,22,25,30H,6-7,10-11,18,20H2,1-3H3,(H,46,58)(H,47,53)(H,48,52)(H,54,55)(H,56,57)(H,49,50,51)/t22?,25?,30-/m0/s1.

What are the key properties of 4-[4-[(2S)-3-[4-[5-(2-carboxy-1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazol-3-yl]anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-2-fluorobenzoic acid?

4-[4-[(2S)-3-[4-[5-(2-carboxy-1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazol-3-yl]anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-2-fluorobenzoic acid has a molecular weight of 828.79 g/mol, XLogP of 6.78, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-3-[4-[5-(2-carboxy-1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazol-3-yl]anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 122528276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).