5-pyridin-4-yl-N-[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide

C27H24F3N5O2 — CID 118464584

IUPAC5-pyridin-4-yl-N-[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2cccnc2)CC1)c1ccc(-c2ccncc2)o1
InChIInChI=1S/C27H24F3N5O2/c28-27(29,30)21-3-4-23(35-14-12-34(13-15-35)18-19-2-1-9-32-17-19)22(16-21)33-26(36)25-6-5-24(37-25)20-7-10-31-11-8-20/h1-11,16-17H,12-15,18H2,(H,33,36)
InChIKeyUHCHNGAAVWVTIB-UHFFFAOYSA-N
MW507.52 g/mol
LogP5.33
Rot. Bonds6

About 5-pyridin-4-yl-N-[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide

5-pyridin-4-yl-N-[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 118464584) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is 5-pyridin-4-yl-N-[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-pyridin-4-yl-N-[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID118464584
Molecular FormulaC27H24F3N5O2
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC Name5-pyridin-4-yl-N-[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2cccnc2)CC1)c1ccc(-c2ccncc2)o1
InChIInChI=1S/C27H24F3N5O2/c28-27(29,30)21-3-4-23(35-14-12-34(13-15-35)18-19-2-1-9-32-17-19)22(16-21)33-26(36)25-6-5-24(37-25)20-7-10-31-11-8-20/h1-11,16-17H,12-15,18H2,(H,33,36)
InChIKeyUHCHNGAAVWVTIB-UHFFFAOYSA-N
XLogP5.33
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Bradanicline
CID 25147644
Sphinx31
CID 91972002
N-[(3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 71463351
SPHINX scaffold, 3
CID 73672854
N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide
CID 155289416
Benzofuran-2-carboxylic acid ((2R,3R)-2-pyridin-3-ylmethyl-1-aza-bicyclo[2.2.2]oct-3-yl)-amide
CID 44225415
SPHINX scaffold, 2
CID 73672855
5-ethyl-3-methyl-N-(3-pyridinyl)-1-benzofuran-2-carboxamide
CID 852714
5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-pyridin-4-ylphenyl]furan-2-carboxamide
CID 11692969
CID 16727410
CID 16727410
Benzofuran-2-yl(4-fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)methanone
CID 42606572
N-[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 46935872

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-4-yl-N-[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-pyridin-4-yl-N-[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 118464584) is 5-pyridin-4-yl-N-[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-pyridin-4-yl-N-[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-pyridin-4-yl-N-[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2cccnc2)CC1)c1ccc(-c2ccncc2)o1.
What is the InChIKey of 5-pyridin-4-yl-N-[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is UHCHNGAAVWVTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2/c28-27(29,30)21-3-4-23(35-14-12-34(13-15-35)18-19-2-1-9-32-17-19)22(16-21)33-26(36)25-6-5-24(37-25)20-7-10-31-11-8-20/h1-11,16-17H,12-15,18H2,(H,33,36).
What are the key properties of 5-pyridin-4-yl-N-[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
5-pyridin-4-yl-N-[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 507.52 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-4-yl-N-[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 118464584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).