N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)-(2-phenylmethoxyethyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluoro-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide

C60H72F4N6O4 — CID 130457551

About N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)-(2-phenylmethoxyethyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluoro-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide

N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)-(2-phenylmethoxyethyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluoro-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide (PubChem CID 130457551) has the molecular formula C60H72F4N6O4 and a molecular weight of 1017.27 g/mol. Its IUPAC name is N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)-(2-phenylmethoxyethyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluoro-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)-(2-phenylmethoxyethyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluoro-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide
• PubChem CID: 130457551
• Molecular Formula: C60H72F4N6O4
• Molecular Weight: 1017.27 g/mol
• Exact Mass: 1016.56
• IUPAC Name: N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)-(2-phenylmethoxyethyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluoro-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide
• SMILES: CC(C)(C)[C@@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](N(CCOCc5ccccc5)C(=O)C5CCC(F)(F)CC5)C(C)(C)C)[nH]4)cc3)cc2)[nH]1)N(CCOCc1ccccc1)C(=O)C1CCC(F)(F)CC1
• InChI: InChI=1S/C60H72F4N6O4/c1-57(2,3)51(69(33-35-73-39-41-13-9-7-10-14-41)55(71)47-25-29-59(61,62)30-26-47)53-65-37-49(67-53)45-21-17-43(18-22-45)44-19-23-46(24-20-44)50-38-66-54(68-50)52(58(4,5)6)70(34-36-74-40-42-15-11-8-12-16-42)56(72)48-27-31-60(63,64)32-28-48/h7-24,37-38,47-48,51-52H,25-36,39-40H2,1-6H3,(H,65,67)(H,66,68)/t51-,52-/m1/s1
• InChIKey: FZOHTBVZRJBYBO-YWSWRHJRSA-N
• XLogP: 14.05
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.27
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)-(2-phenylmethoxyethyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluoro-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide?

The IUPAC name of N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)-(2-phenylmethoxyethyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluoro-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide (CID 130457551) is N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)-(2-phenylmethoxyethyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluoro-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)-(2-phenylmethoxyethyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluoro-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide?

The canonical SMILES for N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)-(2-phenylmethoxyethyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluoro-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide is CC(C)(C)[C@@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](N(CCOCc5ccccc5)C(=O)C5CCC(F)(F)CC5)C(C)(C)C)[nH]4)cc3)cc2)[nH]1)N(CCOCc1ccccc1)C(=O)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)-(2-phenylmethoxyethyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluoro-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide?

The InChIKey is FZOHTBVZRJBYBO-YWSWRHJRSA-N. The full InChI is InChI=1S/C60H72F4N6O4/c1-57(2,3)51(69(33-35-73-39-41-13-9-7-10-14-41)55(71)47-25-29-59(61,62)30-26-47)53-65-37-49(67-53)45-21-17-43(18-22-45)44-19-23-46(24-20-44)50-38-66-54(68-50)52(58(4,5)6)70(34-36-74-40-42-15-11-8-12-16-42)56(72)48-27-31-60(63,64)32-28-48/h7-24,37-38,47-48,51-52H,25-36,39-40H2,1-6H3,(H,65,67)(H,66,68)/t51-,52-/m1/s1.

What are the key properties of N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)-(2-phenylmethoxyethyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluoro-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide?

N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)-(2-phenylmethoxyethyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluoro-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide has a molecular weight of 1017.27 g/mol, XLogP of 14.05, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)-(2-phenylmethoxyethyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluoro-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 130457551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).