(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(4-hydroxypiperidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile

C27H24F3N5O5S — CID 70254550

About (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(4-hydroxypiperidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile

(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(4-hydroxypiperidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile (PubChem CID 70254550) has the molecular formula C27H24F3N5O5S and a molecular weight of 587.58 g/mol. Its IUPAC name is (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(4-hydroxypiperidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(4-hydroxypiperidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
• PubChem CID: 70254550
• Molecular Formula: C27H24F3N5O5S
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.15
• IUPAC Name: (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(4-hydroxypiperidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
• SMILES: CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C(=O)N2CCC(O)CC2)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H24F3N5O5S/c1-16-22(15-32)24(21-7-6-17(14-31)12-23(21)41(2,39)40)35(25(37)33-10-8-20(36)9-11-33)26(38)34(16)19-5-3-4-18(13-19)27(28,29)30/h3-7,12-13,20,24,36H,8-11H2,1-2H3/t24-/m1/s1
• InChIKey: IRVKIEVWWZUFQI-XMMPIXPASA-N
• XLogP: 4.34
• TPSA: 145.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(4-hydroxypiperidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?

The IUPAC name of (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(4-hydroxypiperidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile (CID 70254550) is (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(4-hydroxypiperidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile.

What is the SMILES notation for (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(4-hydroxypiperidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?

The canonical SMILES for (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(4-hydroxypiperidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile is CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C(=O)N2CCC(O)CC2)C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(4-hydroxypiperidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?

The InChIKey is IRVKIEVWWZUFQI-XMMPIXPASA-N. The full InChI is InChI=1S/C27H24F3N5O5S/c1-16-22(15-32)24(21-7-6-17(14-31)12-23(21)41(2,39)40)35(25(37)33-10-8-20(36)9-11-33)26(38)34(16)19-5-3-4-18(13-19)27(28,29)30/h3-7,12-13,20,24,36H,8-11H2,1-2H3/t24-/m1/s1.

What are the key properties of (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(4-hydroxypiperidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?

(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(4-hydroxypiperidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile has a molecular weight of 587.58 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(4-hydroxypiperidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 70254550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).