[5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone

C19H17BrClF3N2O2 — CID 5253616

IUPAC[5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1OC(F)F)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H17BrClF3N2O2/c20-12-4-5-17(28-19(23)24)13(10-12)18(27)26-8-6-25(7-9-26)11-14-15(21)2-1-3-16(14)22/h1-5,10,19H,6-9,11H2
InChIKeyPGJNQGDXJFCIJI-UHFFFAOYSA-N
MW477.71 g/mol
LogP4.80
Rot. Bonds5

About [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone

[5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 5253616) has the molecular formula C19H17BrClF3N2O2 and a molecular weight of 477.71 g/mol. Its IUPAC name is [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID5253616
Molecular FormulaC19H17BrClF3N2O2
Molecular Weight477.71 g/mol
Exact Mass476.01
IUPAC Name[5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1OC(F)F)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H17BrClF3N2O2/c20-12-4-5-17(28-19(23)24)13(10-12)18(27)26-8-6-25(7-9-26)11-14-15(21)2-1-3-16(14)22/h1-5,10,19H,6-9,11H2
InChIKeyPGJNQGDXJFCIJI-UHFFFAOYSA-N
XLogP4.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.71
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 19329376
[5-bromo-2-(difluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 5241715
[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472858
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 19329449
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 19290962
[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-(4-chlorophenyl)methanone
CID 19329456
(4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19514863
5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
CID 155279283
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 55371397
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472573
(5-bromo-2-fluorophenyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642632

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 5253616) is [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1cc(Br)ccc1OC(F)F)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is PGJNQGDXJFCIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClF3N2O2/c20-12-4-5-17(28-19(23)24)13(10-12)18(27)26-8-6-25(7-9-26)11-14-15(21)2-1-3-16(14)22/h1-5,10,19H,6-9,11H2.
What are the key properties of [5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
[5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 477.71 g/mol, XLogP of 4.80, 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-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 5253616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).