1-[2-bromo-5-(trifluoromethyl)phenyl]piperazine;[4-[2-bromo-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone

C33H34Br2F6N6O4 — CID 160676351

IUPAC1-[2-bromo-5-(trifluoromethyl)phenyl]piperazine;[4-[2-bromo-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESFC(F)(F)c1ccc(Br)c(N2CCNCC2)c1.O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C22H22BrF3N4O4.C11H12BrF3N2/c23-18-3-1-15(22(24,25)26)13-20(18)27-5-7-29(8-6-27)21(31)17-14-16(30(32)33)2-4-19(17)28-9-11-34-12-10-28;12-9-2-1-8(11(13,14)15)7-10(9)17-5-3-16-4-6-17/h1-4,13-14H,5-12H2;1-2,7,16H,3-6H2
InChIKeyRNOQNYLFOARDJM-UHFFFAOYSA-N
MW852.47 g/mol
LogP7.05
Rot. Bonds5

About 1-[2-bromo-5-(trifluoromethyl)phenyl]piperazine;[4-[2-bromo-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone

1-[2-bromo-5-(trifluoromethyl)phenyl]piperazine;[4-[2-bromo-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (PubChem CID 160676351) has the molecular formula C33H34Br2F6N6O4 and a molecular weight of 852.47 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)phenyl]piperazine;[4-[2-bromo-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)phenyl]piperazine;[4-[2-bromo-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
PubChem CID160676351
Molecular FormulaC33H34Br2F6N6O4
Molecular Weight852.47 g/mol
Exact Mass850.09
IUPAC Name1-[2-bromo-5-(trifluoromethyl)phenyl]piperazine;[4-[2-bromo-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESFC(F)(F)c1ccc(Br)c(N2CCNCC2)c1.O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C22H22BrF3N4O4.C11H12BrF3N2/c23-18-3-1-15(22(24,25)26)13-20(18)27-5-7-29(8-6-27)21(31)17-14-16(30(32)33)2-4-19(17)28-9-11-34-12-10-28;12-9-2-1-8(11(13,14)15)7-10(9)17-5-3-16-4-6-17/h1-4,13-14H,5-12H2;1-2,7,16H,3-6H2
InChIKeyRNOQNYLFOARDJM-UHFFFAOYSA-N
XLogP7.05
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.47
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 44580260
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 59793554
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 7413761
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone;6-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 157142116
ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate
CID 59793616
(3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone
CID 55545692
[2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 29228566
(2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30096157
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 55433262
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 9162549
2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 37266897

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]piperazine;[4-[2-bromo-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]piperazine;[4-[2-bromo-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (CID 160676351) is 1-[2-bromo-5-(trifluoromethyl)phenyl]piperazine;[4-[2-bromo-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)phenyl]piperazine;[4-[2-bromo-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)phenyl]piperazine;[4-[2-bromo-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is FC(F)(F)c1ccc(Br)c(N2CCNCC2)c1.O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2cc(C(F)(F)F)ccc2Br)CC1.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)phenyl]piperazine;[4-[2-bromo-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The InChIKey is RNOQNYLFOARDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF3N4O4.C11H12BrF3N2/c23-18-3-1-15(22(24,25)26)13-20(18)27-5-7-29(8-6-27)21(31)17-14-16(30(32)33)2-4-19(17)28-9-11-34-12-10-28;12-9-2-1-8(11(13,14)15)7-10(9)17-5-3-16-4-6-17/h1-4,13-14H,5-12H2;1-2,7,16H,3-6H2.
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)phenyl]piperazine;[4-[2-bromo-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
1-[2-bromo-5-(trifluoromethyl)phenyl]piperazine;[4-[2-bromo-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone has a molecular weight of 852.47 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethyl)phenyl]piperazine;[4-[2-bromo-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is sourced from PubChem (CID 160676351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).