4-[3-[6-[6-[3-[5,5-dimethyl-4-[(2S,4R)-4-methyl-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]hexoxy]propoxy]hexyl]-3-pyridinyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C56H71F3N6O5S — CID 176821572

About 4-[3-[6-[6-[3-[5,5-dimethyl-4-[(2S,4R)-4-methyl-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]hexoxy]propoxy]hexyl]-3-pyridinyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[6-[6-[3-[5,5-dimethyl-4-[(2S,4R)-4-methyl-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]hexoxy]propoxy]hexyl]-3-pyridinyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 176821572) has the molecular formula C56H71F3N6O5S and a molecular weight of 997.28 g/mol. Its IUPAC name is 4-[3-[6-[6-[3-[5,5-dimethyl-4-[(2S,4R)-4-methyl-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]hexoxy]propoxy]hexyl]-3-pyridinyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[6-[6-[3-[5,5-dimethyl-4-[(2S,4R)-4-methyl-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]hexoxy]propoxy]hexyl]-3-pyridinyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 176821572
• Molecular Formula: C56H71F3N6O5S
• Molecular Weight: 997.28 g/mol
• Exact Mass: 996.52
• IUPAC Name: 4-[3-[6-[6-[3-[5,5-dimethyl-4-[(2S,4R)-4-methyl-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]hexoxy]propoxy]hexyl]-3-pyridinyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C(C)(C)N1c1ccc(CCCCCCOCCCOCCCC(C(=O)N2C[C@H](C)C[C@H]2C(=O)C[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)nc1
• InChI: InChI=1S/C56H71F3N6O5S/c1-37-30-49(50(66)31-38(2)41-18-20-42(21-19-41)51-39(3)62-36-71-51)63(35-37)52(67)47(54(5,6)7)17-14-27-70-29-15-28-69-26-13-11-10-12-16-44-23-25-46(34-61-44)65-40(4)64(53(68)55(65,8)9)45-24-22-43(33-60)48(32-45)56(57,58)59/h18-25,32,34,36-38,47,49H,4,10-17,26-31,35H2,1-3,5-9H3/t37-,38-,47?,49+/m1/s1
• InChIKey: BJJHDYVLNFYUDH-FYLHEHDBSA-N
• XLogP: 12.48
• TPSA: 128.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.28
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[6-[3-[5,5-dimethyl-4-[(2S,4R)-4-methyl-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]hexoxy]propoxy]hexyl]-3-pyridinyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[6-[6-[3-[5,5-dimethyl-4-[(2S,4R)-4-methyl-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]hexoxy]propoxy]hexyl]-3-pyridinyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 176821572) is 4-[3-[6-[6-[3-[5,5-dimethyl-4-[(2S,4R)-4-methyl-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]hexoxy]propoxy]hexyl]-3-pyridinyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[6-[6-[3-[5,5-dimethyl-4-[(2S,4R)-4-methyl-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]hexoxy]propoxy]hexyl]-3-pyridinyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[6-[6-[3-[5,5-dimethyl-4-[(2S,4R)-4-methyl-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]hexoxy]propoxy]hexyl]-3-pyridinyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C(C)(C)N1c1ccc(CCCCCCOCCCOCCCC(C(=O)N2C[C@H](C)C[C@H]2C(=O)C[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)nc1.

What is the InChIKey of 4-[3-[6-[6-[3-[5,5-dimethyl-4-[(2S,4R)-4-methyl-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]hexoxy]propoxy]hexyl]-3-pyridinyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is BJJHDYVLNFYUDH-FYLHEHDBSA-N. The full InChI is InChI=1S/C56H71F3N6O5S/c1-37-30-49(50(66)31-38(2)41-18-20-42(21-19-41)51-39(3)62-36-71-51)63(35-37)52(67)47(54(5,6)7)17-14-27-70-29-15-28-69-26-13-11-10-12-16-44-23-25-46(34-61-44)65-40(4)64(53(68)55(65,8)9)45-24-22-43(33-60)48(32-45)56(57,58)59/h18-25,32,34,36-38,47,49H,4,10-17,26-31,35H2,1-3,5-9H3/t37-,38-,47?,49+/m1/s1.

What are the key properties of 4-[3-[6-[6-[3-[5,5-dimethyl-4-[(2S,4R)-4-methyl-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]hexoxy]propoxy]hexyl]-3-pyridinyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[6-[6-[3-[5,5-dimethyl-4-[(2S,4R)-4-methyl-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]hexoxy]propoxy]hexyl]-3-pyridinyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 997.28 g/mol, XLogP of 12.48, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[6-[3-[5,5-dimethyl-4-[(2S,4R)-4-methyl-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]hexoxy]propoxy]hexyl]-3-pyridinyl]-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 176821572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).