N-[4-[[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C27H28F3N3O4 — CID 166200055

About N-[4-[[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166200055) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is N-[4-[[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 166200055
• Molecular Formula: C27H28F3N3O4
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.20
• IUPAC Name: N-[4-[[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC1(C)CCc2cc(CNCc3ccc(NC(=O)c4ccncc4)cc3)ccc2O1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H27N3O2.C2HF3O2/c1-25(2)12-9-21-15-19(5-8-23(21)30-25)17-27-16-18-3-6-22(7-4-18)28-24(29)20-10-13-26-14-11-20;3-2(4,5)1(6)7/h3-8,10-11,13-15,27H,9,12,16-17H2,1-2H3,(H,28,29);(H,6,7)
• InChIKey: QGGVYVHESQSHFD-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 166200055) is N-[4-[[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is CC1(C)CCc2cc(CNCc3ccc(NC(=O)c4ccncc4)cc3)ccc2O1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is QGGVYVHESQSHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2.C2HF3O2/c1-25(2)12-9-21-15-19(5-8-23(21)30-25)17-27-16-18-3-6-22(7-4-18)28-24(29)20-10-13-26-14-11-20;3-2(4,5)1(6)7/h3-8,10-11,13-15,27H,9,12,16-17H2,1-2H3,(H,28,29);(H,6,7).

What are the key properties of N-[4-[[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

N-[4-[[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 515.53 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166200055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).