3-chloro-1-N-[4-[1-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide

C26H28ClF3N4O4S — CID 58370410

About 3-chloro-1-N-[4-[1-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide

3-chloro-1-N-[4-[1-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide (PubChem CID 58370410) has the molecular formula C26H28ClF3N4O4S and a molecular weight of 585.05 g/mol. Its IUPAC name is 3-chloro-1-N-[4-[1-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 3-chloro-1-N-[4-[1-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide
• PubChem CID: 58370410
• Molecular Formula: C26H28ClF3N4O4S
• Molecular Weight: 585.05 g/mol
• Exact Mass: 584.15
• IUPAC Name: 3-chloro-1-N-[4-[1-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide
• SMILES: Cc1cc(C(O)Cn2nc(C(F)(F)F)cc2C)ccc1NC(=O)c1cccc(Cl)c1C(=O)N[C@@H](C)CS(C)=O
• InChI: InChI=1S/C26H28ClF3N4O4S/c1-14-10-17(21(35)12-34-16(3)11-22(33-34)26(28,29)30)8-9-20(14)32-24(36)18-6-5-7-19(27)23(18)25(37)31-15(2)13-39(4)38/h5-11,15,21,35H,12-13H2,1-4H3,(H,31,37)(H,32,36)/t15-,21?,39?/m0/s1
• InChIKey: MTQQKLZQBCAZKT-ASWQDWMJSA-N
• XLogP: 4.65
• TPSA: 113.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.05
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-[4-[1-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide?

The IUPAC name of 3-chloro-1-N-[4-[1-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide (CID 58370410) is 3-chloro-1-N-[4-[1-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide.

What is the SMILES notation for 3-chloro-1-N-[4-[1-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide?

The canonical SMILES for 3-chloro-1-N-[4-[1-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide is Cc1cc(C(O)Cn2nc(C(F)(F)F)cc2C)ccc1NC(=O)c1cccc(Cl)c1C(=O)N[C@@H](C)CS(C)=O.

What is the InChIKey of 3-chloro-1-N-[4-[1-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide?

The InChIKey is MTQQKLZQBCAZKT-ASWQDWMJSA-N. The full InChI is InChI=1S/C26H28ClF3N4O4S/c1-14-10-17(21(35)12-34-16(3)11-22(33-34)26(28,29)30)8-9-20(14)32-24(36)18-6-5-7-19(27)23(18)25(37)31-15(2)13-39(4)38/h5-11,15,21,35H,12-13H2,1-4H3,(H,31,37)(H,32,36)/t15-,21?,39?/m0/s1.

What are the key properties of 3-chloro-1-N-[4-[1-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide?

3-chloro-1-N-[4-[1-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide has a molecular weight of 585.05 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-1-N-[4-[1-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfinylpropan-2-yl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 58370410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).