N-[4-[1-[1-(2,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C26H28F3N3O5 — CID 166223887

IUPACN-[4-[1-[1-(2,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(C)NC(C)c2ccc(NC(=O)c3ccncc3)cc2)c(OC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N3O3.C2HF3O2/c1-16(26-17(2)22-10-9-21(29-3)15-23(22)30-4)18-5-7-20(8-6-18)27-24(28)19-11-13-25-14-12-19;3-2(4,5)1(6)7/h5-17,26H,1-4H3,(H,27,28);(H,6,7)
InChIKeyMANSFZLWFCHLRR-UHFFFAOYSA-N
MW519.52 g/mol
LogP5.40
Rot. Bonds8

About N-[4-[1-[1-(2,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[1-[1-(2,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166223887) has the molecular formula C26H28F3N3O5 and a molecular weight of 519.52 g/mol. Its IUPAC name is N-[4-[1-[1-(2,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[1-[1-(2,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166223887
Molecular FormulaC26H28F3N3O5
Molecular Weight519.52 g/mol
Exact Mass519.20
IUPAC NameN-[4-[1-[1-(2,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(C)NC(C)c2ccc(NC(=O)c3ccncc3)cc2)c(OC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N3O3.C2HF3O2/c1-16(26-17(2)22-10-9-21(29-3)15-23(22)30-4)18-5-7-20(8-6-18)27-24(28)19-11-13-25-14-12-19;3-2(4,5)1(6)7/h5-17,26H,1-4H3,(H,27,28);(H,6,7)
InChIKeyMANSFZLWFCHLRR-UHFFFAOYSA-N
XLogP5.40
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[1-(2,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[1-[1-(2,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 166223887) is N-[4-[1-[1-(2,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[1-[1-(2,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[1-[1-(2,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(C(C)NC(C)c2ccc(NC(=O)c3ccncc3)cc2)c(OC)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[1-[1-(2,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MANSFZLWFCHLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3.C2HF3O2/c1-16(26-17(2)22-10-9-21(29-3)15-23(22)30-4)18-5-7-20(8-6-18)27-24(28)19-11-13-25-14-12-19;3-2(4,5)1(6)7/h5-17,26H,1-4H3,(H,27,28);(H,6,7).
What are the key properties of N-[4-[1-[1-(2,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-[1-[1-(2,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 519.52 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[1-(2,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166223887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).