(4-bromophenyl)-(3-phenylpiperazin-1-yl)methanone;(3-phenylpiperazin-1-yl)-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone

C41H38BrF3N4O2 — CID 159069067

IUPAC(4-bromophenyl)-(3-phenylpiperazin-1-yl)methanone;(3-phenylpiperazin-1-yl)-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccccc2C(F)(F)F)cc1)N1CCNC(c2ccccc2)C1.O=C(c1ccc(Br)cc1)N1CCNC(c2ccccc2)C1
InChIInChI=1S/C24H21F3N2O.C17H17BrN2O/c25-24(26,27)21-9-5-4-8-20(21)17-10-12-19(13-11-17)23(30)29-15-14-28-22(16-29)18-6-2-1-3-7-18;18-15-8-6-14(7-9-15)17(21)20-11-10-19-16(12-20)13-4-2-1-3-5-13/h1-13,22,28H,14-16H2;1-9,16,19H,10-12H2
InChIKeyJZKOEQRLUFGUNA-UHFFFAOYSA-N
MW755.68 g/mol
LogP8.39
Rot. Bonds5

About (4-bromophenyl)-(3-phenylpiperazin-1-yl)methanone;(3-phenylpiperazin-1-yl)-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone

(4-bromophenyl)-(3-phenylpiperazin-1-yl)methanone;(3-phenylpiperazin-1-yl)-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone (PubChem CID 159069067) has the molecular formula C41H38BrF3N4O2 and a molecular weight of 755.68 g/mol. Its IUPAC name is (4-bromophenyl)-(3-phenylpiperazin-1-yl)methanone;(3-phenylpiperazin-1-yl)-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(3-phenylpiperazin-1-yl)methanone;(3-phenylpiperazin-1-yl)-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone
PubChem CID159069067
Molecular FormulaC41H38BrF3N4O2
Molecular Weight755.68 g/mol
Exact Mass754.21
IUPAC Name(4-bromophenyl)-(3-phenylpiperazin-1-yl)methanone;(3-phenylpiperazin-1-yl)-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccccc2C(F)(F)F)cc1)N1CCNC(c2ccccc2)C1.O=C(c1ccc(Br)cc1)N1CCNC(c2ccccc2)C1
InChIInChI=1S/C24H21F3N2O.C17H17BrN2O/c25-24(26,27)21-9-5-4-8-20(21)17-10-12-19(13-11-17)23(30)29-15-14-28-22(16-29)18-6-2-1-3-7-18;18-15-8-6-14(7-9-15)17(21)20-11-10-19-16(12-20)13-4-2-1-3-5-13/h1-13,22,28H,14-16H2;1-9,16,19H,10-12H2
InChIKeyJZKOEQRLUFGUNA-UHFFFAOYSA-N
XLogP8.39
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.68
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl-(3-phenylpiperazin-1-yl)methanone
CID 82246904
(3-phenylpiperazin-1-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 72928198
[(3R)-3-phenylpiperazin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 97150781
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone
CID 126425615
N-benzyl-4-(3-phenylpiperazine-1-carbonyl)benzamide
CID 135236329
1-[4-[(3S)-3-phenylpiperazine-1-carbonyl]phenyl]imidazolidine-2,4-dione
CID 97141855
(2-methylpyrimidin-5-yl)-(3-phenylpiperazin-1-yl)methanone
CID 72886763
N,N-dimethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine
CID 159313660
phenyl-(5-phenyl-1,4-diazepan-1-yl)methanone
CID 51351002
1-methyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine
CID 158531265
(2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid
CID 95545201
(3-phenylpiperazin-1-yl)-([1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone
CID 74230944

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(3-phenylpiperazin-1-yl)methanone;(3-phenylpiperazin-1-yl)-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone?
The IUPAC name of (4-bromophenyl)-(3-phenylpiperazin-1-yl)methanone;(3-phenylpiperazin-1-yl)-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone (CID 159069067) is (4-bromophenyl)-(3-phenylpiperazin-1-yl)methanone;(3-phenylpiperazin-1-yl)-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone.
What is the SMILES notation for (4-bromophenyl)-(3-phenylpiperazin-1-yl)methanone;(3-phenylpiperazin-1-yl)-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone?
The canonical SMILES for (4-bromophenyl)-(3-phenylpiperazin-1-yl)methanone;(3-phenylpiperazin-1-yl)-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone is O=C(c1ccc(-c2ccccc2C(F)(F)F)cc1)N1CCNC(c2ccccc2)C1.O=C(c1ccc(Br)cc1)N1CCNC(c2ccccc2)C1.
What is the InChIKey of (4-bromophenyl)-(3-phenylpiperazin-1-yl)methanone;(3-phenylpiperazin-1-yl)-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone?
The InChIKey is JZKOEQRLUFGUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O.C17H17BrN2O/c25-24(26,27)21-9-5-4-8-20(21)17-10-12-19(13-11-17)23(30)29-15-14-28-22(16-29)18-6-2-1-3-7-18;18-15-8-6-14(7-9-15)17(21)20-11-10-19-16(12-20)13-4-2-1-3-5-13/h1-13,22,28H,14-16H2;1-9,16,19H,10-12H2.
What are the key properties of (4-bromophenyl)-(3-phenylpiperazin-1-yl)methanone;(3-phenylpiperazin-1-yl)-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone?
(4-bromophenyl)-(3-phenylpiperazin-1-yl)methanone;(3-phenylpiperazin-1-yl)-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone has a molecular weight of 755.68 g/mol, XLogP of 8.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(3-phenylpiperazin-1-yl)methanone;(3-phenylpiperazin-1-yl)-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 159069067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).