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

C29H29F7N4O6 — CID 44528172

IUPAC3-fluoro-N-[2-[4-[(3-hydroxyphenyl)methyl-methylamino]piperidin-1-yl]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1cccc(O)c1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)ccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27FN4O2.2C2HF3O2/c1-29(17-18-4-2-7-23(31)14-18)22-9-12-30(13-10-22)24-16-21(8-11-27-24)28-25(32)19-5-3-6-20(26)15-19;2*3-2(4,5)1(6)7/h2-8,11,14-16,22,31H,9-10,12-13,17H2,1H3,(H,27,28,32);2*(H,6,7)
InChIKeyIOKYZKPLLCPMDB-UHFFFAOYSA-N
MW662.56 g/mol
LogP5.55
Rot. Bonds6

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

3-fluoro-N-[2-[4-[(3-hydroxyphenyl)methyl-methylamino]piperidin-1-yl]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44528172) has the molecular formula C29H29F7N4O6 and a molecular weight of 662.56 g/mol. Its IUPAC name is 3-fluoro-N-[2-[4-[(3-hydroxyphenyl)methyl-methylamino]piperidin-1-yl]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-fluoro-N-[2-[4-[(3-hydroxyphenyl)methyl-methylamino]piperidin-1-yl]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID44528172
Molecular FormulaC29H29F7N4O6
Molecular Weight662.56 g/mol
Exact Mass662.20
IUPAC Name3-fluoro-N-[2-[4-[(3-hydroxyphenyl)methyl-methylamino]piperidin-1-yl]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1cccc(O)c1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)ccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27FN4O2.2C2HF3O2/c1-29(17-18-4-2-7-23(31)14-18)22-9-12-30(13-10-22)24-16-21(8-11-27-24)28-25(32)19-5-3-6-20(26)15-19;2*3-2(4,5)1(6)7/h2-8,11,14-16,22,31H,9-10,12-13,17H2,1H3,(H,27,28,32);2*(H,6,7)
InChIKeyIOKYZKPLLCPMDB-UHFFFAOYSA-N
XLogP5.55
TPSA143.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.56
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-({4-[(3-Hydroxy-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138014
3-({4-[(4-Hydroxy-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138019
2,4-Bisanilinopyrimidine, 14
CID 44139712
2,4-Bisanilinopyrimidine, 45
CID 44224067
2,4-Bisanilinopyrimidine, 48
CID 44224070
2,4-Bisanilinopyrimidine, 49
CID 44224071
2,4-Bisanilinopyrimidine, 50
CID 44224072
2,4-Bisanilinopyrimidine, 51
CID 44224073
2,4-Bisanilinopyrimidine, 54
CID 44224076
2,4-Bisanilinopyrimidine, 55
CID 44224077
2,4-Bisanilinopyrimidine, 35
CID 44224090
2,4-Bisanilinopyrimidine, 36
CID 44224091

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[4-[(3-hydroxyphenyl)methyl-methylamino]piperidin-1-yl]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-fluoro-N-[2-[4-[(3-hydroxyphenyl)methyl-methylamino]piperidin-1-yl]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 44528172) is 3-fluoro-N-[2-[4-[(3-hydroxyphenyl)methyl-methylamino]piperidin-1-yl]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-fluoro-N-[2-[4-[(3-hydroxyphenyl)methyl-methylamino]piperidin-1-yl]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-fluoro-N-[2-[4-[(3-hydroxyphenyl)methyl-methylamino]piperidin-1-yl]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) is CN(Cc1cccc(O)c1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)ccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-fluoro-N-[2-[4-[(3-hydroxyphenyl)methyl-methylamino]piperidin-1-yl]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IOKYZKPLLCPMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2.2C2HF3O2/c1-29(17-18-4-2-7-23(31)14-18)22-9-12-30(13-10-22)24-16-21(8-11-27-24)28-25(32)19-5-3-6-20(26)15-19;2*3-2(4,5)1(6)7/h2-8,11,14-16,22,31H,9-10,12-13,17H2,1H3,(H,27,28,32);2*(H,6,7).
What are the key properties of 3-fluoro-N-[2-[4-[(3-hydroxyphenyl)methyl-methylamino]piperidin-1-yl]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
3-fluoro-N-[2-[4-[(3-hydroxyphenyl)methyl-methylamino]piperidin-1-yl]-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 3-fluoro-N-[2-[4-[(3-hydroxyphenyl)methyl-methylamino]piperidin-1-yl]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44528172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).