N-methyl-N-[[2-(methylamino)-5-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]formamide

C23H29F3N4O — CID 167300208

About N-methyl-N-[[2-(methylamino)-5-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]formamide

N-methyl-N-[[2-(methylamino)-5-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]formamide (PubChem CID 167300208) has the molecular formula C23H29F3N4O and a molecular weight of 434.51 g/mol. Its IUPAC name is N-methyl-N-[[2-(methylamino)-5-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]formamide.

Molecular Properties

• Compound Name: N-methyl-N-[[2-(methylamino)-5-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]formamide
• PubChem CID: 167300208
• Molecular Formula: C23H29F3N4O
• Molecular Weight: 434.51 g/mol
• Exact Mass: 434.23
• IUPAC Name: N-methyl-N-[[2-(methylamino)-5-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]formamide
• SMILES: CNc1ccc(Nc2ccc(N3CCC(C(F)(F)F)CC3)cc2C)cc1CN(C)C=O
• InChI: InChI=1S/C23H29F3N4O/c1-16-12-20(30-10-8-18(9-11-30)23(24,25)26)5-7-21(16)28-19-4-6-22(27-2)17(13-19)14-29(3)15-31/h4-7,12-13,15,18,27-28H,8-11,14H2,1-3H3
• InChIKey: GLSAVXASVSNRFB-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[2-(methylamino)-5-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]formamide?

The IUPAC name of N-methyl-N-[[2-(methylamino)-5-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]formamide (CID 167300208) is N-methyl-N-[[2-(methylamino)-5-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]formamide.

What is the SMILES notation for N-methyl-N-[[2-(methylamino)-5-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]formamide?

The canonical SMILES for N-methyl-N-[[2-(methylamino)-5-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]formamide is CNc1ccc(Nc2ccc(N3CCC(C(F)(F)F)CC3)cc2C)cc1CN(C)C=O.

What is the InChIKey of N-methyl-N-[[2-(methylamino)-5-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]formamide?

The InChIKey is GLSAVXASVSNRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O/c1-16-12-20(30-10-8-18(9-11-30)23(24,25)26)5-7-21(16)28-19-4-6-22(27-2)17(13-19)14-29(3)15-31/h4-7,12-13,15,18,27-28H,8-11,14H2,1-3H3.

What are the key properties of N-methyl-N-[[2-(methylamino)-5-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]formamide?

N-methyl-N-[[2-(methylamino)-5-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]formamide has a molecular weight of 434.51 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[[2-(methylamino)-5-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]formamide is sourced from PubChem (CID 167300208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).