N-[2-[4-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid

C27H28F4N4O3 — CID 45480709

IUPACN-[2-[4-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccccc1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)ccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27FN4O.C2HF3O2/c1-29(18-19-6-3-2-4-7-19)23-11-14-30(15-12-23)24-17-22(10-13-27-24)28-25(31)20-8-5-9-21(26)16-20;3-2(4,5)1(6)7/h2-10,13,16-17,23H,11-12,14-15,18H2,1H3,(H,27,28,31);(H,6,7)
InChIKeyBJHASHBMDIWSIL-UHFFFAOYSA-N
MW532.54 g/mol
LogP5.21
Rot. Bonds6

About N-[2-[4-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid

N-[2-[4-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 45480709) has the molecular formula C27H28F4N4O3 and a molecular weight of 532.54 g/mol. Its IUPAC name is N-[2-[4-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[4-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid
PubChem CID45480709
Molecular FormulaC27H28F4N4O3
Molecular Weight532.54 g/mol
Exact Mass532.21
IUPAC NameN-[2-[4-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccccc1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)ccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27FN4O.C2HF3O2/c1-29(18-19-6-3-2-4-7-19)23-11-14-30(15-12-23)24-17-22(10-13-27-24)28-25(31)20-8-5-9-21(26)16-20;3-2(4,5)1(6)7/h2-10,13,16-17,23H,11-12,14-15,18H2,1H3,(H,27,28,31);(H,6,7)
InChIKeyBJHASHBMDIWSIL-UHFFFAOYSA-N
XLogP5.21
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[4-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid (CID 45480709) is N-[2-[4-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[4-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[4-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid is CN(Cc1ccccc1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)ccn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[4-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BJHASHBMDIWSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O.C2HF3O2/c1-29(18-19-6-3-2-4-7-19)23-11-14-30(15-12-23)24-17-22(10-13-27-24)28-25(31)20-8-5-9-21(26)16-20;3-2(4,5)1(6)7/h2-10,13,16-17,23H,11-12,14-15,18H2,1H3,(H,27,28,31);(H,6,7).
What are the key properties of N-[2-[4-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid?
N-[2-[4-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 532.54 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45480709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).