(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-methyl-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one

C20H28BrF3N4O — CID 147722961

IUPAC(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-methyl-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one
SMILESC[C@H](Cc1cc(Br)c(N)c(C(F)(F)F)c1)C(=O)N1CCC(N2CCNCC2)CC1
InChIInChI=1S/C20H28BrF3N4O/c1-13(10-14-11-16(20(22,23)24)18(25)17(21)12-14)19(29)28-6-2-15(3-7-28)27-8-4-26-5-9-27/h11-13,15,26H,2-10,25H2,1H3/t13-/m1/s1
InChIKeyGWXVTVBBIABLGT-CYBMUJFWSA-N
MW477.37 g/mol
LogP3.12
Rot. Bonds4

About (2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-methyl-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one

(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-methyl-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one (PubChem CID 147722961) has the molecular formula C20H28BrF3N4O and a molecular weight of 477.37 g/mol. Its IUPAC name is (2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-methyl-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-methyl-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one
PubChem CID147722961
Molecular FormulaC20H28BrF3N4O
Molecular Weight477.37 g/mol
Exact Mass476.14
IUPAC Name(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-methyl-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one
SMILESC[C@H](Cc1cc(Br)c(N)c(C(F)(F)F)c1)C(=O)N1CCC(N2CCNCC2)CC1
InChIInChI=1S/C20H28BrF3N4O/c1-13(10-14-11-16(20(22,23)24)18(25)17(21)12-14)19(29)28-6-2-15(3-7-28)27-8-4-26-5-9-27/h11-13,15,26H,2-10,25H2,1H3/t13-/m1/s1
InChIKeyGWXVTVBBIABLGT-CYBMUJFWSA-N
XLogP3.12
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-methyl-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of (2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-methyl-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one (CID 147722961) is (2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-methyl-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-methyl-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for (2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-methyl-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one is C[C@H](Cc1cc(Br)c(N)c(C(F)(F)F)c1)C(=O)N1CCC(N2CCNCC2)CC1.
What is the InChIKey of (2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-methyl-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one?
The InChIKey is GWXVTVBBIABLGT-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H28BrF3N4O/c1-13(10-14-11-16(20(22,23)24)18(25)17(21)12-14)19(29)28-6-2-15(3-7-28)27-8-4-26-5-9-27/h11-13,15,26H,2-10,25H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-methyl-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one?
(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-methyl-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one has a molecular weight of 477.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-methyl-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 147722961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).