5-bromo-N-[5-chloro-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2-methoxybenzamide

C20H18BrClF3N3O3 — CID 43914598

IUPAC5-bromo-N-[5-chloro-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C20H18BrClF3N3O3/c1-31-17-5-2-12(21)10-14(17)18(29)26-15-11-13(22)3-4-16(15)27-6-8-28(9-7-27)19(30)20(23,24)25/h2-5,10-11H,6-9H2,1H3,(H,26,29)
InChIKeyQQRPSNBBNPKMDZ-UHFFFAOYSA-N
MW520.73 g/mol
LogP4.57
Rot. Bonds4

About 5-bromo-N-[5-chloro-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2-methoxybenzamide

5-bromo-N-[5-chloro-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2-methoxybenzamide (PubChem CID 43914598) has the molecular formula C20H18BrClF3N3O3 and a molecular weight of 520.73 g/mol. Its IUPAC name is 5-bromo-N-[5-chloro-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[5-chloro-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
PubChem CID43914598
Molecular FormulaC20H18BrClF3N3O3
Molecular Weight520.73 g/mol
Exact Mass519.02
IUPAC Name5-bromo-N-[5-chloro-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C20H18BrClF3N3O3/c1-31-17-5-2-12(21)10-14(17)18(29)26-15-11-13(22)3-4-16(15)27-6-8-28(9-7-27)19(30)20(23,24)25/h2-5,10-11H,6-9H2,1H3,(H,26,29)
InChIKeyQQRPSNBBNPKMDZ-UHFFFAOYSA-N
XLogP4.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.73
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[5-chloro-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[5-chloro-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2-methoxybenzamide (CID 43914598) is 5-bromo-N-[5-chloro-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[5-chloro-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[5-chloro-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 5-bromo-N-[5-chloro-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2-methoxybenzamide?
The InChIKey is QQRPSNBBNPKMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClF3N3O3/c1-31-17-5-2-12(21)10-14(17)18(29)26-15-11-13(22)3-4-16(15)27-6-8-28(9-7-27)19(30)20(23,24)25/h2-5,10-11H,6-9H2,1H3,(H,26,29).
What are the key properties of 5-bromo-N-[5-chloro-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2-methoxybenzamide?
5-bromo-N-[5-chloro-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2-methoxybenzamide has a molecular weight of 520.73 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[5-chloro-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2-methoxybenzamide is sourced from PubChem (CID 43914598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).