4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide;hydrochloride

C39H43ClF5N7O4 — CID 122484110

About 4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide;hydrochloride

4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide;hydrochloride (PubChem CID 122484110) has the molecular formula C39H43ClF5N7O4 and a molecular weight of 804.26 g/mol. Its IUPAC name is 4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide;hydrochloride
• PubChem CID: 122484110
• Molecular Formula: C39H43ClF5N7O4
• Molecular Weight: 804.26 g/mol
• Exact Mass: 803.30
• IUPAC Name: 4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide;hydrochloride
• SMILES: Cc1cc(C(=O)N[C@@H]2CCCNC2=O)ccc1-c1cccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3nc(C(F)(F)C(F)(F)F)[nH]c3c2)c1.Cl
• InChI: InChI=1S/C39H42F5N7O4.ClH/c1-21-16-26(34(53)48-30-6-3-15-46-35(30)54)11-13-28(21)25-5-2-4-23(17-25)18-32(49-33(52)24-9-7-22(20-45)8-10-24)36(55)47-27-12-14-29-31(19-27)51-37(50-29)38(40,41)39(42,43)44;/h2,4-5,11-14,16-17,19,22,24,30,32H,3,6-10,15,18,20,45H2,1H3,(H,46,54)(H,47,55)(H,48,53)(H,49,52)(H,50,51);1H/t22?,24?,30-,32+;/m1./s1
• InChIKey: MIOSZIKJNQCRIQ-AUBWDJENSA-N
• XLogP: 6.05
• TPSA: 171.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.26
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide;hydrochloride?

The IUPAC name of 4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide;hydrochloride (CID 122484110) is 4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide;hydrochloride.

What is the SMILES notation for 4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide;hydrochloride?

The canonical SMILES for 4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide;hydrochloride is Cc1cc(C(=O)N[C@@H]2CCCNC2=O)ccc1-c1cccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3nc(C(F)(F)C(F)(F)F)[nH]c3c2)c1.Cl.

What is the InChIKey of 4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide;hydrochloride?

The InChIKey is MIOSZIKJNQCRIQ-AUBWDJENSA-N. The full InChI is InChI=1S/C39H42F5N7O4.ClH/c1-21-16-26(34(53)48-30-6-3-15-46-35(30)54)11-13-28(21)25-5-2-4-23(17-25)18-32(49-33(52)24-9-7-22(20-45)8-10-24)36(55)47-27-12-14-29-31(19-27)51-37(50-29)38(40,41)39(42,43)44;/h2,4-5,11-14,16-17,19,22,24,30,32H,3,6-10,15,18,20,45H2,1H3,(H,46,54)(H,47,55)(H,48,53)(H,49,52)(H,50,51);1H/t22?,24?,30-,32+;/m1./s1.

What are the key properties of 4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide;hydrochloride?

4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide;hydrochloride has a molecular weight of 804.26 g/mol, XLogP of 6.05, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide;hydrochloride is sourced from PubChem (CID 122484110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).