4-[(4R)-3-cyclohexylsulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile

C27H25F3N4O5S2 — CID 58133782

About 4-[(4R)-3-cyclohexylsulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile

4-[(4R)-3-cyclohexylsulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile (PubChem CID 58133782) has the molecular formula C27H25F3N4O5S2 and a molecular weight of 606.65 g/mol. Its IUPAC name is 4-[(4R)-3-cyclohexylsulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile.

Molecular Properties

• Compound Name: 4-[(4R)-3-cyclohexylsulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
• PubChem CID: 58133782
• Molecular Formula: C27H25F3N4O5S2
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.12
• IUPAC Name: 4-[(4R)-3-cyclohexylsulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
• SMILES: [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(S(=O)(=O)C2CCCCC2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O
• InChI: InChI=1S/C27H25F3N4O5S2/c1-17-24(32-2)25(22-13-12-18(16-31)14-23(22)40(3,36)37)34(41(38,39)21-10-5-4-6-11-21)26(35)33(17)20-9-7-8-19(15-20)27(28,29)30/h7-9,12-15,21,25H,4-6,10-11H2,1,3H3/t25-/m1/s1
• InChIKey: XFSABOWHZFJCJV-RUZDIDTESA-N
• XLogP: 5.78
• TPSA: 119.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-3-cyclohexylsulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?

The IUPAC name of 4-[(4R)-3-cyclohexylsulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile (CID 58133782) is 4-[(4R)-3-cyclohexylsulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile.

What is the SMILES notation for 4-[(4R)-3-cyclohexylsulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?

The canonical SMILES for 4-[(4R)-3-cyclohexylsulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(S(=O)(=O)C2CCCCC2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O.

What is the InChIKey of 4-[(4R)-3-cyclohexylsulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?

The InChIKey is XFSABOWHZFJCJV-RUZDIDTESA-N. The full InChI is InChI=1S/C27H25F3N4O5S2/c1-17-24(32-2)25(22-13-12-18(16-31)14-23(22)40(3,36)37)34(41(38,39)21-10-5-4-6-11-21)26(35)33(17)20-9-7-8-19(15-20)27(28,29)30/h7-9,12-15,21,25H,4-6,10-11H2,1,3H3/t25-/m1/s1.

What are the key properties of 4-[(4R)-3-cyclohexylsulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile?

4-[(4R)-3-cyclohexylsulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile has a molecular weight of 606.65 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-3-cyclohexylsulfonyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-methylsulfonylbenzonitrile is sourced from PubChem (CID 58133782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).