[5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone

C19H18BrClF2N2O2 — CID 4868001

IUPAC[5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1OC(F)F)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C19H18BrClF2N2O2/c20-14-5-6-17(27-19(22)23)15(11-14)18(26)25-9-7-24(8-10-25)12-13-3-1-2-4-16(13)21/h1-6,11,19H,7-10,12H2
InChIKeyQTKHURHTBGWZDC-UHFFFAOYSA-N
MW459.72 g/mol
LogP4.66
Rot. Bonds5

About [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone

[5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 4868001) has the molecular formula C19H18BrClF2N2O2 and a molecular weight of 459.72 g/mol. Its IUPAC name is [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID4868001
Molecular FormulaC19H18BrClF2N2O2
Molecular Weight459.72 g/mol
Exact Mass458.02
IUPAC Name[5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1OC(F)F)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C19H18BrClF2N2O2/c20-14-5-6-17(27-19(22)23)15(11-14)18(26)25-9-7-24(8-10-25)12-13-3-1-2-4-16(13)21/h1-6,11,19H,7-10,12H2
InChIKeyQTKHURHTBGWZDC-UHFFFAOYSA-N
XLogP4.66
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.72
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone (CID 4868001) is [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1cc(Br)ccc1OC(F)F)N1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is QTKHURHTBGWZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClF2N2O2/c20-14-5-6-17(27-19(22)23)15(11-14)18(26)25-9-7-24(8-10-25)12-13-3-1-2-4-16(13)21/h1-6,11,19H,7-10,12H2.
What are the key properties of [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone?
[5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 459.72 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 4868001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).