3-fluoro-N-[2-[3-[(3-hydroxyphenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)

C28H29F7N4O6 — CID 44528152

IUPAC3-fluoro-N-[2-[3-[(3-hydroxyphenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCCN(C)c1cc(NC(=O)c2cccc(F)c2)ccn1)Cc1cccc(O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27FN4O2.2C2HF3O2/c1-28(17-18-6-3-9-22(30)14-18)12-5-13-29(2)23-16-21(10-11-26-23)27-24(31)19-7-4-8-20(25)15-19;2*3-2(4,5)1(6)7/h3-4,6-11,14-16,30H,5,12-13,17H2,1-2H3,(H,26,27,31);2*(H,6,7)
InChIKeyVKMXGXHONITTDH-UHFFFAOYSA-N
MW650.55 g/mol
LogP5.40
Rot. Bonds9

About 3-fluoro-N-[2-[3-[(3-hydroxyphenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)

3-fluoro-N-[2-[3-[(3-hydroxyphenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44528152) has the molecular formula C28H29F7N4O6 and a molecular weight of 650.55 g/mol. Its IUPAC name is 3-fluoro-N-[2-[3-[(3-hydroxyphenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-fluoro-N-[2-[3-[(3-hydroxyphenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID44528152
Molecular FormulaC28H29F7N4O6
Molecular Weight650.55 g/mol
Exact Mass650.20
IUPAC Name3-fluoro-N-[2-[3-[(3-hydroxyphenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCCN(C)c1cc(NC(=O)c2cccc(F)c2)ccn1)Cc1cccc(O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27FN4O2.2C2HF3O2/c1-28(17-18-6-3-9-22(30)14-18)12-5-13-29(2)23-16-21(10-11-26-23)27-24(31)19-7-4-8-20(25)15-19;2*3-2(4,5)1(6)7/h3-4,6-11,14-16,30H,5,12-13,17H2,1-2H3,(H,26,27,31);2*(H,6,7)
InChIKeyVKMXGXHONITTDH-UHFFFAOYSA-N
XLogP5.40
TPSA143.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.55
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-N-[2-[3-[(3-hydroxyphenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-[2-[4-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 45480709
3-fluoro-N-[6-[methyl(2-pyridin-4-ylethyl)amino]-3-pyridinyl]benzamide
CID 113013512
3-fluoro-N-[2-[4-[(3-fluorophenyl)methyl-methylamino]piperidin-1-yl]-4-pyridinyl]benzamide
CID 44528272
2-N-benzyl-4-N-(3-fluorophenyl)-2-N-methylpyridine-2,4-dicarboxamide
CID 109086315
methyl 3-[[2-[butyl(methyl)amino]pyridine-4-carbonyl]amino]benzoate
CID 109175597
N-[2-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-3-methylbenzamide
CID 44528177
N-[2-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 45481497
N-[3-[[3-aminopropyl(benzoyl)amino]methyl]phenyl]-3-fluorobenzamide
CID 23824934
N-[3-(bromomethyl)phenyl]-3-fluorobenzamide
CID 114307159
1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]urea
CID 60609367
N-(4-acetamidophenyl)-2-[butyl(methyl)amino]pyridine-4-carboxamide
CID 109175595
N-(3-fluorophenyl)-3-[[methyl(pyridin-4-ylmethyl)carbamoyl]amino]benzamide
CID 87010607

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[3-[(3-hydroxyphenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-fluoro-N-[2-[3-[(3-hydroxyphenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 44528152) is 3-fluoro-N-[2-[3-[(3-hydroxyphenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-fluoro-N-[2-[3-[(3-hydroxyphenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-fluoro-N-[2-[3-[(3-hydroxyphenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) is CN(CCCN(C)c1cc(NC(=O)c2cccc(F)c2)ccn1)Cc1cccc(O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-fluoro-N-[2-[3-[(3-hydroxyphenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VKMXGXHONITTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2.2C2HF3O2/c1-28(17-18-6-3-9-22(30)14-18)12-5-13-29(2)23-16-21(10-11-26-23)27-24(31)19-7-4-8-20(25)15-19;2*3-2(4,5)1(6)7/h3-4,6-11,14-16,30H,5,12-13,17H2,1-2H3,(H,26,27,31);2*(H,6,7).
What are the key properties of 3-fluoro-N-[2-[3-[(3-hydroxyphenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
3-fluoro-N-[2-[3-[(3-hydroxyphenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 650.55 g/mol, XLogP of 5.40, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[3-[(3-hydroxyphenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44528152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).