4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]anilino]-3-oxopropyl]phenyl]-3-methyl-N-(2-oxopiperidin-3-yl)benzamide;hydrochloride

C41H44ClF7N8O4 — CID 122528093

About 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]anilino]-3-oxopropyl]phenyl]-3-methyl-N-(2-oxopiperidin-3-yl)benzamide;hydrochloride

4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]anilino]-3-oxopropyl]phenyl]-3-methyl-N-(2-oxopiperidin-3-yl)benzamide;hydrochloride (PubChem CID 122528093) has the molecular formula C41H44ClF7N8O4 and a molecular weight of 881.29 g/mol. Its IUPAC name is 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]anilino]-3-oxopropyl]phenyl]-3-methyl-N-(2-oxopiperidin-3-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]anilino]-3-oxopropyl]phenyl]-3-methyl-N-(2-oxopiperidin-3-yl)benzamide;hydrochloride
• PubChem CID: 122528093
• Molecular Formula: C41H44ClF7N8O4
• Molecular Weight: 881.29 g/mol
• Exact Mass: 880.31
• IUPAC Name: 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]anilino]-3-oxopropyl]phenyl]-3-methyl-N-(2-oxopiperidin-3-yl)benzamide;hydrochloride
• SMILES: Cc1cc(C(=O)NC2CCCNC2=O)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3n[nH]c(C(F)(F)C(F)(F)C(F)(F)F)n3)cc2)cc1.Cl
• InChI: InChI=1S/C41H43F7N8O4.ClH/c1-22-19-28(35(58)52-31-3-2-18-50-36(31)59)14-17-30(22)25-8-4-23(5-9-25)20-32(53-34(57)27-10-6-24(21-49)7-11-27)37(60)51-29-15-12-26(13-16-29)33-54-38(56-55-33)39(42,43)40(44,45)41(46,47)48;/h4-5,8-9,12-17,19,24,27,31-32H,2-3,6-7,10-11,18,20-21,49H2,1H3,(H,50,59)(H,51,60)(H,52,58)(H,53,57)(H,54,55,56);1H/t24?,27?,31?,32-;/m0./s1
• InChIKey: RWZLDHYYYMWZCS-CJOMDMNLSA-N
• XLogP: 6.60
• TPSA: 183.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.29
LogP ≤ 5	6.60
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-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]anilino]-3-oxopropyl]phenyl]-3-methyl-N-(2-oxopiperidin-3-yl)benzamide;hydrochloride?

The IUPAC name of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]anilino]-3-oxopropyl]phenyl]-3-methyl-N-(2-oxopiperidin-3-yl)benzamide;hydrochloride (CID 122528093) is 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]anilino]-3-oxopropyl]phenyl]-3-methyl-N-(2-oxopiperidin-3-yl)benzamide;hydrochloride.

What is the SMILES notation for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]anilino]-3-oxopropyl]phenyl]-3-methyl-N-(2-oxopiperidin-3-yl)benzamide;hydrochloride?

The canonical SMILES for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]anilino]-3-oxopropyl]phenyl]-3-methyl-N-(2-oxopiperidin-3-yl)benzamide;hydrochloride is Cc1cc(C(=O)NC2CCCNC2=O)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3n[nH]c(C(F)(F)C(F)(F)C(F)(F)F)n3)cc2)cc1.Cl.

What is the InChIKey of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]anilino]-3-oxopropyl]phenyl]-3-methyl-N-(2-oxopiperidin-3-yl)benzamide;hydrochloride?

The InChIKey is RWZLDHYYYMWZCS-CJOMDMNLSA-N. The full InChI is InChI=1S/C41H43F7N8O4.ClH/c1-22-19-28(35(58)52-31-3-2-18-50-36(31)59)14-17-30(22)25-8-4-23(5-9-25)20-32(53-34(57)27-10-6-24(21-49)7-11-27)37(60)51-29-15-12-26(13-16-29)33-54-38(56-55-33)39(42,43)40(44,45)41(46,47)48;/h4-5,8-9,12-17,19,24,27,31-32H,2-3,6-7,10-11,18,20-21,49H2,1H3,(H,50,59)(H,51,60)(H,52,58)(H,53,57)(H,54,55,56);1H/t24?,27?,31?,32-;/m0./s1.

What are the key properties of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]anilino]-3-oxopropyl]phenyl]-3-methyl-N-(2-oxopiperidin-3-yl)benzamide;hydrochloride?

4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]anilino]-3-oxopropyl]phenyl]-3-methyl-N-(2-oxopiperidin-3-yl)benzamide;hydrochloride has a molecular weight of 881.29 g/mol, XLogP of 6.60, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]anilino]-3-oxopropyl]phenyl]-3-methyl-N-(2-oxopiperidin-3-yl)benzamide;hydrochloride is sourced from PubChem (CID 122528093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).