methane;bis(4-methylbenzenesulfonic acid);bis(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide)

C73H66F6N12O8S2 — CID 157152084

About methane;bis(4-methylbenzenesulfonic acid);bis(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide)

methane;bis(4-methylbenzenesulfonic acid);bis(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide) (PubChem CID 157152084) has the molecular formula C73H66F6N12O8S2 and a molecular weight of 1417.53 g/mol. Its IUPAC name is methane;bis(4-methylbenzenesulfonic acid);bis(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide).

Molecular Properties

• Compound Name: methane;bis(4-methylbenzenesulfonic acid);bis(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide)
• PubChem CID: 157152084
• Molecular Formula: C73H66F6N12O8S2
• Molecular Weight: 1417.53 g/mol
• Exact Mass: 1416.45
• IUPAC Name: methane;bis(4-methylbenzenesulfonic acid);bis(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide)
• SMILES: C.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/2C29H23F3N6O.2C7H8O3S.CH4/c2*1-18-5-6-20(10-22(18)11-27-34-9-7-26(37-27)21-4-3-8-33-15-21)28(39)36-24-12-23(29(30,31)32)13-25(14-24)38-16-19(2)35-17-38;2*1-6-2-4-7(5-3-6)11(8,9)10;/h2*3-10,12-17H,11H2,1-2H3,(H,36,39);2*2-5H,1H3,(H,8,9,10);1H4
• InChIKey: JVEXZYOCMPWSFY-UHFFFAOYSA-N
• XLogP: 15.53
• TPSA: 279.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.53
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;bis(4-methylbenzenesulfonic acid);bis(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide)?

The IUPAC name of methane;bis(4-methylbenzenesulfonic acid);bis(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide) (CID 157152084) is methane;bis(4-methylbenzenesulfonic acid);bis(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide).

What is the SMILES notation for methane;bis(4-methylbenzenesulfonic acid);bis(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide)?

The canonical SMILES for methane;bis(4-methylbenzenesulfonic acid);bis(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide) is C.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of methane;bis(4-methylbenzenesulfonic acid);bis(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide)?

The InChIKey is JVEXZYOCMPWSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H23F3N6O.2C7H8O3S.CH4/c2*1-18-5-6-20(10-22(18)11-27-34-9-7-26(37-27)21-4-3-8-33-15-21)28(39)36-24-12-23(29(30,31)32)13-25(14-24)38-16-19(2)35-17-38;2*1-6-2-4-7(5-3-6)11(8,9)10;/h2*3-10,12-17H,11H2,1-2H3,(H,36,39);2*2-5H,1H3,(H,8,9,10);1H4.

What are the key properties of methane;bis(4-methylbenzenesulfonic acid);bis(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide)?

methane;bis(4-methylbenzenesulfonic acid);bis(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide) has a molecular weight of 1417.53 g/mol, XLogP of 15.53, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methane;bis(4-methylbenzenesulfonic acid);bis(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide) is sourced from PubChem (CID 157152084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).