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

C20H18BrF5N2O2 — CID 5241715

IUPAC[5-bromo-2-(difluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1OC(F)F)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18BrF5N2O2/c21-15-4-5-17(30-19(22)23)16(11-15)18(29)28-8-6-27(7-9-28)12-13-2-1-3-14(10-13)20(24,25)26/h1-5,10-11,19H,6-9,12H2
InChIKeyOQKWXKVMXDCAKW-UHFFFAOYSA-N
MW493.27 g/mol
LogP5.03
Rot. Bonds5

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

[5-bromo-2-(difluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 5241715) has the molecular formula C20H18BrF5N2O2 and a molecular weight of 493.27 g/mol. Its IUPAC name is [5-bromo-2-(difluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-bromo-2-(difluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID5241715
Molecular FormulaC20H18BrF5N2O2
Molecular Weight493.27 g/mol
Exact Mass492.05
IUPAC Name[5-bromo-2-(difluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1OC(F)F)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18BrF5N2O2/c21-15-4-5-17(30-19(22)23)16(11-15)18(29)28-8-6-27(7-9-28)12-13-2-1-3-14(10-13)20(24,25)26/h1-5,10-11,19H,6-9,12H2
InChIKeyOQKWXKVMXDCAKW-UHFFFAOYSA-N
XLogP5.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.27
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
[5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 5253616
[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329625
[2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 78840337
[3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19515173
1-[[4-(difluoromethoxy)phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 171701581
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
(4-benzylpiperazin-1-yl)-(5-bromo-2-methoxyphenyl)methanone
CID 17174738
3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile
CID 37450241
(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 19329623
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19472574
(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(difluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [5-bromo-2-(difluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 5241715) is [5-bromo-2-(difluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-bromo-2-(difluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-bromo-2-(difluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is O=C(c1cc(Br)ccc1OC(F)F)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [5-bromo-2-(difluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is OQKWXKVMXDCAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF5N2O2/c21-15-4-5-17(30-19(22)23)16(11-15)18(29)28-8-6-27(7-9-28)12-13-2-1-3-14(10-13)20(24,25)26/h1-5,10-11,19H,6-9,12H2.
What are the key properties of [5-bromo-2-(difluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[5-bromo-2-(difluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 493.27 g/mol, XLogP of 5.03, 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-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 5241715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).