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

C28H27F4N5O3 — CID 45481497

IUPACN-[2-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESCN(c1cc(NC(=O)c2ccc(F)cc2)ccn1)C1CCN(Cc2cccc(C#N)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26FN5O.C2HF3O2/c1-31(24-10-13-32(14-11-24)18-20-4-2-3-19(15-20)17-28)25-16-23(9-12-29-25)30-26(33)21-5-7-22(27)8-6-21;3-2(4,5)1(6)7/h2-9,12,15-16,24H,10-11,13-14,18H2,1H3,(H,29,30,33);(H,6,7)
InChIKeyKXKQILPOACBDBE-UHFFFAOYSA-N
MW557.55 g/mol
LogP5.08
Rot. Bonds6

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

N-[2-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 45481497) has the molecular formula C28H27F4N5O3 and a molecular weight of 557.55 g/mol. Its IUPAC name is N-[2-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
PubChem CID45481497
Molecular FormulaC28H27F4N5O3
Molecular Weight557.55 g/mol
Exact Mass557.21
IUPAC NameN-[2-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESCN(c1cc(NC(=O)c2ccc(F)cc2)ccn1)C1CCN(Cc2cccc(C#N)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26FN5O.C2HF3O2/c1-31(24-10-13-32(14-11-24)18-20-4-2-3-19(15-20)17-28)25-16-23(9-12-29-25)30-26(33)21-5-7-22(27)8-6-21;3-2(4,5)1(6)7/h2-9,12,15-16,24H,10-11,13-14,18H2,1H3,(H,29,30,33);(H,6,7)
InChIKeyKXKQILPOACBDBE-UHFFFAOYSA-N
XLogP5.08
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.55
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-3-methylbenzamide
CID 44528177
N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530064
N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530010
N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529440
3-methyl-N-[2-[methyl-[1-(2-methylpropyl)piperidin-4-yl]amino]-4-pyridinyl]benzamide
CID 44528288
3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536762
N-[2-[4-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]-3-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 45480709
2-[benzyl(propan-2-yl)amino]-N-(3-cyanophenyl)pyridine-4-carboxamide
CID 109175172
N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 44526159
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45481314
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45481254
4-N-(3-cyanophenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049931

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid (CID 45481497) is N-[2-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid is CN(c1cc(NC(=O)c2ccc(F)cc2)ccn1)C1CCN(Cc2cccc(C#N)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is KXKQILPOACBDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O.C2HF3O2/c1-31(24-10-13-32(14-11-24)18-20-4-2-3-19(15-20)17-28)25-16-23(9-12-29-25)30-26(33)21-5-7-22(27)8-6-21;3-2(4,5)1(6)7/h2-9,12,15-16,24H,10-11,13-14,18H2,1H3,(H,29,30,33);(H,6,7).
What are the key properties of N-[2-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
N-[2-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 557.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45481497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).