6-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2,2,3,3-tetrafluoro-5-N-[(2R)-1-methylsulfanylpropan-2-yl]-1,4-benzodioxine-5,6-dicarboxamide

C27H22F10N4O4S — CID 44632527

About 6-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2,2,3,3-tetrafluoro-5-N-[(2R)-1-methylsulfanylpropan-2-yl]-1,4-benzodioxine-5,6-dicarboxamide

6-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2,2,3,3-tetrafluoro-5-N-[(2R)-1-methylsulfanylpropan-2-yl]-1,4-benzodioxine-5,6-dicarboxamide (PubChem CID 44632527) has the molecular formula C27H22F10N4O4S and a molecular weight of 688.54 g/mol. Its IUPAC name is 6-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2,2,3,3-tetrafluoro-5-N-[(2R)-1-methylsulfanylpropan-2-yl]-1,4-benzodioxine-5,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2,2,3,3-tetrafluoro-5-N-[(2R)-1-methylsulfanylpropan-2-yl]-1,4-benzodioxine-5,6-dicarboxamide
• PubChem CID: 44632527
• Molecular Formula: C27H22F10N4O4S
• Molecular Weight: 688.54 g/mol
• Exact Mass: 688.12
• IUPAC Name: 6-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2,2,3,3-tetrafluoro-5-N-[(2R)-1-methylsulfanylpropan-2-yl]-1,4-benzodioxine-5,6-dicarboxamide
• SMILES: CSC[C@@H](C)NC(=O)c1c(C(=O)Nc2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)cc2C)ccc2c1OC(F)(F)C(F)(F)O2
• InChI: InChI=1S/C27H22F10N4O4S/c1-12-8-14(10-41-19(25(31,32)33)9-18(40-41)24(28,29)30)4-6-16(12)39-22(42)15-5-7-17-21(45-27(36,37)26(34,35)44-17)20(15)23(43)38-13(2)11-46-3/h4-9,13H,10-11H2,1-3H3,(H,38,43)(H,39,42)/t13-/m1/s1
• InChIKey: IYUFBFFZTNXYLI-CYBMUJFWSA-N
• XLogP: 6.97
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.54
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2,2,3,3-tetrafluoro-5-N-[(2R)-1-methylsulfanylpropan-2-yl]-1,4-benzodioxine-5,6-dicarboxamide?

The IUPAC name of 6-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2,2,3,3-tetrafluoro-5-N-[(2R)-1-methylsulfanylpropan-2-yl]-1,4-benzodioxine-5,6-dicarboxamide (CID 44632527) is 6-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2,2,3,3-tetrafluoro-5-N-[(2R)-1-methylsulfanylpropan-2-yl]-1,4-benzodioxine-5,6-dicarboxamide.

What is the SMILES notation for 6-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2,2,3,3-tetrafluoro-5-N-[(2R)-1-methylsulfanylpropan-2-yl]-1,4-benzodioxine-5,6-dicarboxamide?

The canonical SMILES for 6-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2,2,3,3-tetrafluoro-5-N-[(2R)-1-methylsulfanylpropan-2-yl]-1,4-benzodioxine-5,6-dicarboxamide is CSC[C@@H](C)NC(=O)c1c(C(=O)Nc2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)cc2C)ccc2c1OC(F)(F)C(F)(F)O2.

What is the InChIKey of 6-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2,2,3,3-tetrafluoro-5-N-[(2R)-1-methylsulfanylpropan-2-yl]-1,4-benzodioxine-5,6-dicarboxamide?

The InChIKey is IYUFBFFZTNXYLI-CYBMUJFWSA-N. The full InChI is InChI=1S/C27H22F10N4O4S/c1-12-8-14(10-41-19(25(31,32)33)9-18(40-41)24(28,29)30)4-6-16(12)39-22(42)15-5-7-17-21(45-27(36,37)26(34,35)44-17)20(15)23(43)38-13(2)11-46-3/h4-9,13H,10-11H2,1-3H3,(H,38,43)(H,39,42)/t13-/m1/s1.

What are the key properties of 6-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2,2,3,3-tetrafluoro-5-N-[(2R)-1-methylsulfanylpropan-2-yl]-1,4-benzodioxine-5,6-dicarboxamide?

6-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2,2,3,3-tetrafluoro-5-N-[(2R)-1-methylsulfanylpropan-2-yl]-1,4-benzodioxine-5,6-dicarboxamide has a molecular weight of 688.54 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2,2,3,3-tetrafluoro-5-N-[(2R)-1-methylsulfanylpropan-2-yl]-1,4-benzodioxine-5,6-dicarboxamide is sourced from PubChem (CID 44632527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).