4-[3-[3-fluoro-4-[(pyridin-4-ylmethylamino)methyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C26H21F4N5OS — CID 148952741

About 4-[3-[3-fluoro-4-[(pyridin-4-ylmethylamino)methyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[3-fluoro-4-[(pyridin-4-ylmethylamino)methyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 148952741) has the molecular formula C26H21F4N5OS and a molecular weight of 527.55 g/mol. Its IUPAC name is 4-[3-[3-fluoro-4-[(pyridin-4-ylmethylamino)methyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[3-fluoro-4-[(pyridin-4-ylmethylamino)methyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 148952741
• Molecular Formula: C26H21F4N5OS
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.14
• IUPAC Name: 4-[3-[3-fluoro-4-[(pyridin-4-ylmethylamino)methyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(CNCc2ccncc2)c(F)c1
• InChI: InChI=1S/C26H21F4N5OS/c1-25(2)23(36)34(19-5-3-17(13-31)21(11-19)26(28,29)30)24(37)35(25)20-6-4-18(22(27)12-20)15-33-14-16-7-9-32-10-8-16/h3-12,33H,14-15H2,1-2H3
• InChIKey: PQGPAYAMVOGEPB-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 72.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-fluoro-4-[(pyridin-4-ylmethylamino)methyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[3-fluoro-4-[(pyridin-4-ylmethylamino)methyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 148952741) is 4-[3-[3-fluoro-4-[(pyridin-4-ylmethylamino)methyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[3-fluoro-4-[(pyridin-4-ylmethylamino)methyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[3-fluoro-4-[(pyridin-4-ylmethylamino)methyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(CNCc2ccncc2)c(F)c1.

What is the InChIKey of 4-[3-[3-fluoro-4-[(pyridin-4-ylmethylamino)methyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is PQGPAYAMVOGEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N5OS/c1-25(2)23(36)34(19-5-3-17(13-31)21(11-19)26(28,29)30)24(37)35(25)20-6-4-18(22(27)12-20)15-33-14-16-7-9-32-10-8-16/h3-12,33H,14-15H2,1-2H3.

What are the key properties of 4-[3-[3-fluoro-4-[(pyridin-4-ylmethylamino)methyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[3-fluoro-4-[(pyridin-4-ylmethylamino)methyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 527.55 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-fluoro-4-[(pyridin-4-ylmethylamino)methyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 148952741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).