4-fluoro-N-[2-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)

C29H29F7N4O6 — CID 44528180

About 4-fluoro-N-[2-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)

4-fluoro-N-[2-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44528180) has the molecular formula C29H29F7N4O6 and a molecular weight of 662.56 g/mol. Its IUPAC name is 4-fluoro-N-[2-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-fluoro-N-[2-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 44528180
• Molecular Formula: C29H29F7N4O6
• Molecular Weight: 662.56 g/mol
• Exact Mass: 662.20
• IUPAC Name: 4-fluoro-N-[2-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(c1cc(NC(=O)c2ccc(F)cc2)ccn1)C1CCN(Cc2cccc(O)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H27FN4O2.2C2HF3O2/c1-29(22-10-13-30(14-11-22)17-18-3-2-4-23(31)15-18)24-16-21(9-12-27-24)28-25(32)19-5-7-20(26)8-6-19;2*3-2(4,5)1(6)7/h2-9,12,15-16,22,31H,10-11,13-14,17H2,1H3,(H,27,28,32);2*(H,6,7)
• InChIKey: VOPSABLTPCCKLQ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 143.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.56
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-fluoro-N-[2-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 44528180) is 4-fluoro-N-[2-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-fluoro-N-[2-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-fluoro-N-[2-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) is CN(c1cc(NC(=O)c2ccc(F)cc2)ccn1)C1CCN(Cc2cccc(O)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-fluoro-N-[2-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VOPSABLTPCCKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2.2C2HF3O2/c1-29(22-10-13-30(14-11-22)17-18-3-2-4-23(31)15-18)24-16-21(9-12-27-24)28-25(32)19-5-7-20(26)8-6-19;2*3-2(4,5)1(6)7/h2-9,12,15-16,22,31H,10-11,13-14,17H2,1H3,(H,27,28,32);2*(H,6,7).

What are the key properties of 4-fluoro-N-[2-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?

4-fluoro-N-[2-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 662.56 g/mol, XLogP of 5.55, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[2-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44528180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).