4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-3-methyl-N-propan-2-ylbenzamide

C40H46F4N8O4 — CID 123570713

About 4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-3-methyl-N-propan-2-ylbenzamide

4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-3-methyl-N-propan-2-ylbenzamide (PubChem CID 123570713) has the molecular formula C40H46F4N8O4 and a molecular weight of 778.85 g/mol. Its IUPAC name is 4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-3-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-3-methyl-N-propan-2-ylbenzamide
• PubChem CID: 123570713
• Molecular Formula: C40H46F4N8O4
• Molecular Weight: 778.85 g/mol
• Exact Mass: 778.36
• IUPAC Name: 4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-3-methyl-N-propan-2-ylbenzamide
• SMILES: CNC(=O)C(F)(F)C(F)(F)c1nc(-c2ccc(NC(=O)C(Cc3ccc(-c4ccc(C(=O)NC(C)C)cc4C)cc3)NC(=O)C3CCC(CN)CC3)cc2)n[nH]1
• InChI: InChI=1S/C40H46F4N8O4/c1-22(2)47-35(54)29-15-18-31(23(3)19-29)26-9-5-24(6-10-26)20-32(49-34(53)28-11-7-25(21-45)8-12-28)36(55)48-30-16-13-27(14-17-30)33-50-37(52-51-33)39(41,42)40(43,44)38(56)46-4/h5-6,9-10,13-19,22,25,28,32H,7-8,11-12,20-21,45H2,1-4H3,(H,46,56)(H,47,54)(H,48,55)(H,49,53)(H,50,51,52)
• InChIKey: CJXIDMNXOQLSCR-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 183.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.85
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-3-methyl-N-propan-2-ylbenzamide?

The IUPAC name of 4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-3-methyl-N-propan-2-ylbenzamide (CID 123570713) is 4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-3-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-3-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for 4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-3-methyl-N-propan-2-ylbenzamide is CNC(=O)C(F)(F)C(F)(F)c1nc(-c2ccc(NC(=O)C(Cc3ccc(-c4ccc(C(=O)NC(C)C)cc4C)cc3)NC(=O)C3CCC(CN)CC3)cc2)n[nH]1.

What is the InChIKey of 4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-3-methyl-N-propan-2-ylbenzamide?

The InChIKey is CJXIDMNXOQLSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F4N8O4/c1-22(2)47-35(54)29-15-18-31(23(3)19-29)26-9-5-24(6-10-26)20-32(49-34(53)28-11-7-25(21-45)8-12-28)36(55)48-30-16-13-27(14-17-30)33-50-37(52-51-33)39(41,42)40(43,44)38(56)46-4/h5-6,9-10,13-19,22,25,28,32H,7-8,11-12,20-21,45H2,1-4H3,(H,46,56)(H,47,54)(H,48,55)(H,49,53)(H,50,51,52).

What are the key properties of 4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-3-methyl-N-propan-2-ylbenzamide?

4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-3-methyl-N-propan-2-ylbenzamide has a molecular weight of 778.85 g/mol, XLogP of 5.49, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-3-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 123570713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).