[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone

C22H19F4N3O3 — CID 19572723

IUPAC[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2c(F)c(F)cc(F)c2F)o1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H19F4N3O3/c23-16-10-17(24)20(26)21(19(16)25)31-13-15-3-4-18(32-15)22(30)29-8-6-28(7-9-29)12-14-2-1-5-27-11-14/h1-5,10-11H,6-9,12-13H2
InChIKeyNOTHBEVEUGNINJ-UHFFFAOYSA-N
MW449.40 g/mol
LogP3.77
Rot. Bonds6

About [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone

[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone (PubChem CID 19572723) has the molecular formula C22H19F4N3O3 and a molecular weight of 449.40 g/mol. Its IUPAC name is [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone
PubChem CID19572723
Molecular FormulaC22H19F4N3O3
Molecular Weight449.40 g/mol
Exact Mass449.14
IUPAC Name[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2c(F)c(F)cc(F)c2F)o1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H19F4N3O3/c23-16-10-17(24)20(26)21(19(16)25)31-13-15-3-4-18(32-15)22(30)29-8-6-28(7-9-29)12-14-2-1-5-27-11-14/h1-5,10-11H,6-9,12-13H2
InChIKeyNOTHBEVEUGNINJ-UHFFFAOYSA-N
XLogP3.77
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572656
[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572611
[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone
CID 19333769
[5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 118783397
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone
CID 19323472
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]methanone
CID 19291101
[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329641
(4-benzylpiperazin-1-yl)-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 46488837
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]methanone
CID 19327324
[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329612
[5-[(4-fluorophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19329723
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone
CID 19296949

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone (CID 19572723) is [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone is O=C(c1ccc(COc2c(F)c(F)cc(F)c2F)o1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone?
The InChIKey is NOTHBEVEUGNINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O3/c23-16-10-17(24)20(26)21(19(16)25)31-13-15-3-4-18(32-15)22(30)29-8-6-28(7-9-29)12-14-2-1-5-27-11-14/h1-5,10-11H,6-9,12-13H2.
What are the key properties of [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone?
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 449.40 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 19572723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).