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

C28H28F8N4O5 — CID 44528310

IUPAC4-fluoro-N-[2-[3-[(3-fluorophenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCCN(C)c1cc(NC(=O)c2ccc(F)cc2)ccn1)Cc1cccc(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26F2N4O.2C2HF3O2/c1-29(17-18-5-3-6-21(26)15-18)13-4-14-30(2)23-16-22(11-12-27-23)28-24(31)19-7-9-20(25)10-8-19;2*3-2(4,5)1(6)7/h3,5-12,15-16H,4,13-14,17H2,1-2H3,(H,27,28,31);2*(H,6,7)
InChIKeyYICUKFGKRMSLJQ-UHFFFAOYSA-N
MW652.54 g/mol
LogP5.84
Rot. Bonds9

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

4-fluoro-N-[2-[3-[(3-fluorophenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44528310) has the molecular formula C28H28F8N4O5 and a molecular weight of 652.54 g/mol. Its IUPAC name is 4-fluoro-N-[2-[3-[(3-fluorophenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-fluoro-N-[2-[3-[(3-fluorophenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID44528310
Molecular FormulaC28H28F8N4O5
Molecular Weight652.54 g/mol
Exact Mass652.19
IUPAC Name4-fluoro-N-[2-[3-[(3-fluorophenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCCN(C)c1cc(NC(=O)c2ccc(F)cc2)ccn1)Cc1cccc(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26F2N4O.2C2HF3O2/c1-29(17-18-5-3-6-21(26)15-18)13-4-14-30(2)23-16-22(11-12-27-23)28-24(31)19-7-9-20(25)10-8-19;2*3-2(4,5)1(6)7/h3,5-12,15-16H,4,13-14,17H2,1-2H3,(H,27,28,31);2*(H,6,7)
InChIKeyYICUKFGKRMSLJQ-UHFFFAOYSA-N
XLogP5.84
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.54
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[3-[(3-fluorophenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-fluoro-N-[2-[3-[(3-fluorophenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 44528310) is 4-fluoro-N-[2-[3-[(3-fluorophenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-fluoro-N-[2-[3-[(3-fluorophenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-fluoro-N-[2-[3-[(3-fluorophenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) is CN(CCCN(C)c1cc(NC(=O)c2ccc(F)cc2)ccn1)Cc1cccc(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-fluoro-N-[2-[3-[(3-fluorophenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YICUKFGKRMSLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O.2C2HF3O2/c1-29(17-18-5-3-6-21(26)15-18)13-4-14-30(2)23-16-22(11-12-27-23)28-24(31)19-7-9-20(25)10-8-19;2*3-2(4,5)1(6)7/h3,5-12,15-16H,4,13-14,17H2,1-2H3,(H,27,28,31);2*(H,6,7).
What are the key properties of 4-fluoro-N-[2-[3-[(3-fluorophenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
4-fluoro-N-[2-[3-[(3-fluorophenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 652.54 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[3-[(3-fluorophenyl)methyl-methylamino]propyl-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44528310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).