N-(1-cyclohexylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C34H44F3N7O4S — CID 46203733

About N-(1-cyclohexylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-(1-cyclohexylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46203733) has the molecular formula C34H44F3N7O4S and a molecular weight of 703.83 g/mol. Its IUPAC name is N-(1-cyclohexylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(1-cyclohexylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 46203733
• Molecular Formula: C34H44F3N7O4S
• Molecular Weight: 703.83 g/mol
• Exact Mass: 703.31
• IUPAC Name: N-(1-cyclohexylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C3CCCCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C34H44F3N7O4S/c1-22-10-11-24(29(18-22)43(2)49(4,46)47)20-38-31-27(34(35,36)37)21-39-33(42-31)41-28-13-12-23(19-30(28)48-3)32(45)40-25-14-16-44(17-15-25)26-8-6-5-7-9-26/h10-13,18-19,21,25-26H,5-9,14-17,20H2,1-4H3,(H,40,45)(H2,38,39,41,42)
• InChIKey: AWOYIAJIQQZBMO-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.83
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-(1-cyclohexylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46203733) is N-(1-cyclohexylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-(1-cyclohexylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-(1-cyclohexylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(C3CCCCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.

What is the InChIKey of N-(1-cyclohexylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is AWOYIAJIQQZBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F3N7O4S/c1-22-10-11-24(29(18-22)43(2)49(4,46)47)20-38-31-27(34(35,36)37)21-39-33(42-31)41-28-13-12-23(19-30(28)48-3)32(45)40-25-14-16-44(17-15-25)26-8-6-5-7-9-26/h10-13,18-19,21,25-26H,5-9,14-17,20H2,1-4H3,(H,40,45)(H2,38,39,41,42).

What are the key properties of N-(1-cyclohexylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

N-(1-cyclohexylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 703.83 g/mol, XLogP of 6.09, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclohexylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 46203733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).