N-[4-[[1-(5-methylthiophen-3-yl)ethylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C22H22F3N3O3S — CID 166319950

IUPACN-[4-[[1-(5-methylthiophen-3-yl)ethylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(C)NCc2ccc(NC(=O)c3ccncc3)cc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3OS.C2HF3O2/c1-14-11-18(13-25-14)15(2)22-12-16-3-5-19(6-4-16)23-20(24)17-7-9-21-10-8-17;3-2(4,5)1(6)7/h3-11,13,15,22H,12H2,1-2H3,(H,23,24);(H,6,7)
InChIKeyRNJQHHROCAOREN-UHFFFAOYSA-N
MW465.50 g/mol
LogP5.19
Rot. Bonds6

About N-[4-[[1-(5-methylthiophen-3-yl)ethylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[[1-(5-methylthiophen-3-yl)ethylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166319950) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[4-[[1-(5-methylthiophen-3-yl)ethylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[[1-(5-methylthiophen-3-yl)ethylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166319950
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC NameN-[4-[[1-(5-methylthiophen-3-yl)ethylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(C)NCc2ccc(NC(=O)c3ccncc3)cc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3OS.C2HF3O2/c1-14-11-18(13-25-14)15(2)22-12-16-3-5-19(6-4-16)23-20(24)17-7-9-21-10-8-17;3-2(4,5)1(6)7/h3-11,13,15,22H,12H2,1-2H3,(H,23,24);(H,6,7)
InChIKeyRNJQHHROCAOREN-UHFFFAOYSA-N
XLogP5.19
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[[1-(5-methylthiophen-3-yl)ethylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-phenyl-4-[(1-phenylethylamino)methyl]benzamide
CID 17476101
N-[4-(ethylaminomethyl)phenyl]pyridine-4-carboxamide
CID 106910118
N-[4-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]acetamide
CID 42955452
4-fluoro-N-[4-[(1R)-1-(pyridin-3-ylmethylamino)ethyl]phenyl]benzamide
CID 94535067
N-[4-[[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 166200055
5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid
CID 81405327
4-cyano-N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524268
N-[4-[[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 166183456
2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid
CID 103258913
N-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]pyridine-4-carboxamide
CID 71918325
N-[4-[[(6-methylpyrimidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 133300375
N-(4-methylphenyl)pyridine-4-carboxamide;propane
CID 142028273

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(5-methylthiophen-3-yl)ethylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[[1-(5-methylthiophen-3-yl)ethylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 166319950) is N-[4-[[1-(5-methylthiophen-3-yl)ethylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[[1-(5-methylthiophen-3-yl)ethylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[[1-(5-methylthiophen-3-yl)ethylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(C(C)NCc2ccc(NC(=O)c3ccncc3)cc2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[[1-(5-methylthiophen-3-yl)ethylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RNJQHHROCAOREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS.C2HF3O2/c1-14-11-18(13-25-14)15(2)22-12-16-3-5-19(6-4-16)23-20(24)17-7-9-21-10-8-17;3-2(4,5)1(6)7/h3-11,13,15,22H,12H2,1-2H3,(H,23,24);(H,6,7).
What are the key properties of N-[4-[[1-(5-methylthiophen-3-yl)ethylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-[[1-(5-methylthiophen-3-yl)ethylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 465.50 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(5-methylthiophen-3-yl)ethylamino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166319950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).