4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-oxopropyl)-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-N-[(2S)-1-hydroxypropan-2-yl]-3-methylbenzamide

C39H43F4N7O5 — CID 145154990

About 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-oxopropyl)-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-N-[(2S)-1-hydroxypropan-2-yl]-3-methylbenzamide

4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-oxopropyl)-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-N-[(2S)-1-hydroxypropan-2-yl]-3-methylbenzamide (PubChem CID 145154990) has the molecular formula C39H43F4N7O5 and a molecular weight of 765.81 g/mol. Its IUPAC name is 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-oxopropyl)-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-N-[(2S)-1-hydroxypropan-2-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-oxopropyl)-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-N-[(2S)-1-hydroxypropan-2-yl]-3-methylbenzamide
• PubChem CID: 145154990
• Molecular Formula: C39H43F4N7O5
• Molecular Weight: 765.81 g/mol
• Exact Mass: 765.33
• IUPAC Name: 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-oxopropyl)-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-N-[(2S)-1-hydroxypropan-2-yl]-3-methylbenzamide
• SMILES: Cc1cc(C(=O)N[C@@H](C)CO)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3n[nH]c(C(F)(F)C(F)(F)C=O)n3)cc2)cc1
• InChI: InChI=1S/C39H43F4N7O5/c1-22-17-29(35(54)45-23(2)20-51)13-16-31(22)26-7-3-24(4-8-26)18-32(47-34(53)28-9-5-25(19-44)6-10-28)36(55)46-30-14-11-27(12-15-30)33-48-37(50-49-33)39(42,43)38(40,41)21-52/h3-4,7-8,11-17,21,23,25,28,32,51H,5-6,9-10,18-20,44H2,1-2H3,(H,45,54)(H,46,55)(H,47,53)(H,48,49,50)/t23-,25?,28?,32-/m0/s1
• InChIKey: QXENYRCTFQDPKB-PETZTKJKSA-N
• XLogP: 4.91
• TPSA: 192.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.81
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-oxopropyl)-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-N-[(2S)-1-hydroxypropan-2-yl]-3-methylbenzamide (CID 145154990) is 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-oxopropyl)-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-N-[(2S)-1-hydroxypropan-2-yl]-3-methylbenzamide.

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

The canonical SMILES for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-oxopropyl)-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-N-[(2S)-1-hydroxypropan-2-yl]-3-methylbenzamide is Cc1cc(C(=O)N[C@@H](C)CO)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3n[nH]c(C(F)(F)C(F)(F)C=O)n3)cc2)cc1.

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

The InChIKey is QXENYRCTFQDPKB-PETZTKJKSA-N. The full InChI is InChI=1S/C39H43F4N7O5/c1-22-17-29(35(54)45-23(2)20-51)13-16-31(22)26-7-3-24(4-8-26)18-32(47-34(53)28-9-5-25(19-44)6-10-28)36(55)46-30-14-11-27(12-15-30)33-48-37(50-49-33)39(42,43)38(40,41)21-52/h3-4,7-8,11-17,21,23,25,28,32,51H,5-6,9-10,18-20,44H2,1-2H3,(H,45,54)(H,46,55)(H,47,53)(H,48,49,50)/t23-,25?,28?,32-/m0/s1.

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

4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-oxopropyl)-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-N-[(2S)-1-hydroxypropan-2-yl]-3-methylbenzamide has a molecular weight of 765.81 g/mol, XLogP of 4.91, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-oxopropyl)-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-N-[(2S)-1-hydroxypropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 145154990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).