[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C24H21BrClF3N2O3 — CID 19329625

IUPAC[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(COc2ccc(Br)cc2Cl)o1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H21BrClF3N2O3/c25-18-4-6-21(20(26)13-18)33-15-19-5-7-22(34-19)23(32)31-10-8-30(9-11-31)14-16-2-1-3-17(12-16)24(27,28)29/h1-7,12-13H,8-11,14-15H2
InChIKeyRCVPNEXDWDMUMU-UHFFFAOYSA-N
MW557.79 g/mol
LogP6.25
Rot. Bonds6

About [5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 19329625) has the molecular formula C24H21BrClF3N2O3 and a molecular weight of 557.79 g/mol. Its IUPAC name is [5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID19329625
Molecular FormulaC24H21BrClF3N2O3
Molecular Weight557.79 g/mol
Exact Mass556.04
IUPAC Name[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(COc2ccc(Br)cc2Cl)o1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H21BrClF3N2O3/c25-18-4-6-21(20(26)13-18)33-15-19-5-7-22(34-19)23(32)31-10-8-30(9-11-31)14-16-2-1-3-17(12-16)24(27,28)29/h1-7,12-13H,8-11,14-15H2
InChIKeyRCVPNEXDWDMUMU-UHFFFAOYSA-N
XLogP6.25
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.79
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329583
[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329641
[5-[(2-chlorophenoxy)methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1224869
(4-benzylpiperazin-1-yl)-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 46488837
[5-bromo-2-(difluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 5241715
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325456
[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325278
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294871
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329644
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone
CID 19323614
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19472574

Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 19329625) is [5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is O=C(c1ccc(COc2ccc(Br)cc2Cl)o1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is RCVPNEXDWDMUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClF3N2O3/c25-18-4-6-21(20(26)13-18)33-15-19-5-7-22(34-19)23(32)31-10-8-30(9-11-31)14-16-2-1-3-17(12-16)24(27,28)29/h1-7,12-13H,8-11,14-15H2.
What are the key properties of [5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 557.79 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19329625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).