1-(3-bromo-2-methylphenyl)-4-[2-chloro-3-(trifluoromethyl)benzoyl]piperazin-2-one

C19H15BrClF3N2O2 — CID 25269450

IUPAC1-(3-bromo-2-methylphenyl)-4-[2-chloro-3-(trifluoromethyl)benzoyl]piperazin-2-one
SMILESCc1c(Br)cccc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O
InChIInChI=1S/C19H15BrClF3N2O2/c1-11-14(20)6-3-7-15(11)26-9-8-25(10-16(26)27)18(28)12-4-2-5-13(17(12)21)19(22,23)24/h2-7H,8-10H2,1H3
InChIKeyBCMPDRJPOMNHAH-UHFFFAOYSA-N
MW475.69 g/mol
LogP4.92
Rot. Bonds2

About 1-(3-bromo-2-methylphenyl)-4-[2-chloro-3-(trifluoromethyl)benzoyl]piperazin-2-one

1-(3-bromo-2-methylphenyl)-4-[2-chloro-3-(trifluoromethyl)benzoyl]piperazin-2-one (PubChem CID 25269450) has the molecular formula C19H15BrClF3N2O2 and a molecular weight of 475.69 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-4-[2-chloro-3-(trifluoromethyl)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-4-[2-chloro-3-(trifluoromethyl)benzoyl]piperazin-2-one
PubChem CID25269450
Molecular FormulaC19H15BrClF3N2O2
Molecular Weight475.69 g/mol
Exact Mass474.00
IUPAC Name1-(3-bromo-2-methylphenyl)-4-[2-chloro-3-(trifluoromethyl)benzoyl]piperazin-2-one
SMILESCc1c(Br)cccc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O
InChIInChI=1S/C19H15BrClF3N2O2/c1-11-14(20)6-3-7-15(11)26-9-8-25(10-16(26)27)18(28)12-4-2-5-13(17(12)21)19(22,23)24/h2-7H,8-10H2,1H3
InChIKeyBCMPDRJPOMNHAH-UHFFFAOYSA-N
XLogP4.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.69
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-4-[2-chloro-3-(trifluoromethyl)benzoyl]piperazin-2-one?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-4-[2-chloro-3-(trifluoromethyl)benzoyl]piperazin-2-one (CID 25269450) is 1-(3-bromo-2-methylphenyl)-4-[2-chloro-3-(trifluoromethyl)benzoyl]piperazin-2-one.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-4-[2-chloro-3-(trifluoromethyl)benzoyl]piperazin-2-one?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-4-[2-chloro-3-(trifluoromethyl)benzoyl]piperazin-2-one is Cc1c(Br)cccc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-4-[2-chloro-3-(trifluoromethyl)benzoyl]piperazin-2-one?
The InChIKey is BCMPDRJPOMNHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClF3N2O2/c1-11-14(20)6-3-7-15(11)26-9-8-25(10-16(26)27)18(28)12-4-2-5-13(17(12)21)19(22,23)24/h2-7H,8-10H2,1H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-4-[2-chloro-3-(trifluoromethyl)benzoyl]piperazin-2-one?
1-(3-bromo-2-methylphenyl)-4-[2-chloro-3-(trifluoromethyl)benzoyl]piperazin-2-one has a molecular weight of 475.69 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-4-[2-chloro-3-(trifluoromethyl)benzoyl]piperazin-2-one is sourced from PubChem (CID 25269450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).