(4,4-difluorocyclohexyl)-[(3S)-2-[5-[4-[4-[2-[(2S,3S)-1-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]methanone

C₄₂H₅₀F₄N₆O₂ — CID 134570881

About (4,4-difluorocyclohexyl)-[(3S)-2-[5-[4-[4-[2-[(2S,3S)-1-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]methanone

(4,4-difluorocyclohexyl)-[(3S)-2-[5-[4-[4-[2-[(2S,3S)-1-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]methanone (PubChem CID 134570881) has the molecular formula C₄₂H₅₀F₄N₆O₂ and a molecular weight of 746.89 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[(3S)-2-[5-[4-[4-[2-[(2S,3S)-1-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4,4-difluorocyclohexyl)-[(3S)-2-[5-[4-[4-[2-[(2S,3S)-1-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]methanone
• PubChem CID: 134570881
• Molecular Formula: C₄₂H₅₀F₄N₆O₂
• Molecular Weight: 746.89 g/mol
• Exact Mass: 746.39
• IUPAC Name: (4,4-difluorocyclohexyl)-[(3S)-2-[5-[4-[4-[2-[(2S,3S)-1-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]methanone
• SMILES: C[C@H]1CCN(C(=O)C2CCC(F)(F)CC2)C1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5[C@@H](C)CCN5C(O)C5CCC(F)(F)CC5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C42H50F4N6O2/c1-25-15-21-51(39(53)31-11-17-41(43,44)18-12-31)35(25)37-47-23-33(49-37)29-7-3-27(4-8-29)28-5-9-30(10-6-28)34-24-48-38(50-34)36-26(2)16-22-52(36)40(54)32-13-19-42(45,46)20-14-32/h3-10,23-26,31-32,35-36,39,53H,11-22H2,1-2H3,(H,47,49)(H,48,50)/t25-,26-,35-,36?,39?/m0/s1
• InChIKey: JHXFMRXPURKGNR-DTXRGPLWSA-N
• XLogP: 9.40
• TPSA: 101.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.89
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[(3S)-2-[5-[4-[4-[2-[(2S,3S)-1-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]methanone?

The IUPAC name of (4,4-difluorocyclohexyl)-[(3S)-2-[5-[4-[4-[2-[(2S,3S)-1-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]methanone (CID 134570881) is (4,4-difluorocyclohexyl)-[(3S)-2-[5-[4-[4-[2-[(2S,3S)-1-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]methanone.

What is the SMILES notation for (4,4-difluorocyclohexyl)-[(3S)-2-[5-[4-[4-[2-[(2S,3S)-1-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]methanone?

The canonical SMILES for (4,4-difluorocyclohexyl)-[(3S)-2-[5-[4-[4-[2-[(2S,3S)-1-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]methanone is C[C@H]1CCN(C(=O)C2CCC(F)(F)CC2)C1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5[C@@H](C)CCN5C(O)C5CCC(F)(F)CC5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of (4,4-difluorocyclohexyl)-[(3S)-2-[5-[4-[4-[2-[(2S,3S)-1-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]methanone?

The InChIKey is JHXFMRXPURKGNR-DTXRGPLWSA-N. The full InChI is InChI=1S/C42H50F4N6O2/c1-25-15-21-51(39(53)31-11-17-41(43,44)18-12-31)35(25)37-47-23-33(49-37)29-7-3-27(4-8-29)28-5-9-30(10-6-28)34-24-48-38(50-34)36-26(2)16-22-52(36)40(54)32-13-19-42(45,46)20-14-32/h3-10,23-26,31-32,35-36,39,53H,11-22H2,1-2H3,(H,47,49)(H,48,50)/t25-,26-,35-,36?,39?/m0/s1.

What are the key properties of (4,4-difluorocyclohexyl)-[(3S)-2-[5-[4-[4-[2-[(2S,3S)-1-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]methanone?

(4,4-difluorocyclohexyl)-[(3S)-2-[5-[4-[4-[2-[(2S,3S)-1-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 746.89 g/mol, XLogP of 9.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-difluorocyclohexyl)-[(3S)-2-[5-[4-[4-[2-[(2S,3S)-1-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 134570881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134570881 — identifiers, structure, computed properties (public domain)

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