N-[4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C26H26F3N3O4 — CID 166200060

IUPACN-[4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)Cc2cccc(CNCc3ccc(NC(=O)c4ccncc4)cc3)c2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N3O2.C2HF3O2/c1-24(2)14-19-4-3-5-20(22(19)29-24)16-26-15-17-6-8-21(9-7-17)27-23(28)18-10-12-25-13-11-18;3-2(4,5)1(6)7/h3-13,26H,14-16H2,1-2H3,(H,27,28);(H,6,7)
InChIKeyMSVMVLSTMMMQSE-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.97
Rot. Bonds6

About N-[4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166200060) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is N-[4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166200060
Molecular FormulaC26H26F3N3O4
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC NameN-[4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)Cc2cccc(CNCc3ccc(NC(=O)c4ccncc4)cc3)c2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N3O2.C2HF3O2/c1-24(2)14-19-4-3-5-20(22(19)29-24)16-26-15-17-6-8-21(9-7-17)27-23(28)18-10-12-25-13-11-18;3-2(4,5)1(6)7/h3-13,26H,14-16H2,1-2H3,(H,27,28);(H,6,7)
InChIKeyMSVMVLSTMMMQSE-UHFFFAOYSA-N
XLogP4.97
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[4-[[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 166200055
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1-methylbenzotriazol-5-yl)methanamine;2,2,2-trifluoroacetic acid
CID 166274996
N-[4-(ethylaminomethyl)phenyl]pyridine-4-carboxamide
CID 106910118
cobalt;N-pyridin-4-yl-4-[[[4-(pyridin-4-ylcarbamoyl)phenyl]methylamino]methyl]benzamide
CID 59994750
N-(3,4-dichlorophenyl)-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzamide
CID 26842050
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3,4-dimethylphenyl)benzamide
CID 26842060
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103731540
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-4-methylaniline
CID 64509256
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-methoxyphenyl)benzamide
CID 26842036
N-[4-[[1-(5-methylthiophen-3-yl)ethylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 166319950
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 103721598
1,1-dicyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]methanamine
CID 64508357

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 166200060) is N-[4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is CC1(C)Cc2cccc(CNCc3ccc(NC(=O)c4ccncc4)cc3)c2O1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MSVMVLSTMMMQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2.C2HF3O2/c1-24(2)14-19-4-3-5-20(22(19)29-24)16-26-15-17-6-8-21(9-7-17)27-23(28)18-10-12-25-13-11-18;3-2(4,5)1(6)7/h3-13,26H,14-16H2,1-2H3,(H,27,28);(H,6,7).
What are the key properties of N-[4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.51 g/mol, XLogP of 4.97, 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-3H-1-benzofuran-7-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166200060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).