1-[6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-5-phenylpentan-1-one;4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one

C51H55BrF3N7O5 — CID 158967494

IUPAC1-[6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-5-phenylpentan-1-one;4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)CCCCc4ccccc4)cn3)CC2)c1.O=C(CCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C28H30BrN3O3.C23H25F3N4O2/c1-35-23-12-13-25(29)24(19-23)28(34)32-17-15-31(16-18-32)27-14-11-22(20-30-27)26(33)10-6-5-9-21-7-3-2-4-8-21;24-23(25,26)18-6-2-1-5-17(18)22(32)30-14-12-29(13-15-30)21-11-10-19(27-28-21)20(31)7-3-4-16-8-9-16/h2-4,7-8,11-14,19-20H,5-6,9-10,15-18H2,1H3;1-2,5-6,10-11,16H,3-4,7-9,12-15H2
InChIKeyJNJUJAJVOSCNRF-UHFFFAOYSA-N
MW982.94 g/mol
LogP9.63
Rot. Bonds16

About 1-[6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-5-phenylpentan-1-one;4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one

1-[6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-5-phenylpentan-1-one;4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one (PubChem CID 158967494) has the molecular formula C51H55BrF3N7O5 and a molecular weight of 982.94 g/mol. Its IUPAC name is 1-[6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-5-phenylpentan-1-one;4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-5-phenylpentan-1-one;4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one
PubChem CID158967494
Molecular FormulaC51H55BrF3N7O5
Molecular Weight982.94 g/mol
Exact Mass981.34
IUPAC Name1-[6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-5-phenylpentan-1-one;4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)CCCCc4ccccc4)cn3)CC2)c1.O=C(CCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C28H30BrN3O3.C23H25F3N4O2/c1-35-23-12-13-25(29)24(19-23)28(34)32-17-15-31(16-18-32)27-14-11-22(20-30-27)26(33)10-6-5-9-21-7-3-2-4-8-21;24-23(25,26)18-6-2-1-5-17(18)22(32)30-14-12-29(13-15-30)21-11-10-19(27-28-21)20(31)7-3-4-16-8-9-16/h2-4,7-8,11-14,19-20H,5-6,9-10,15-18H2,1H3;1-2,5-6,10-11,16H,3-4,7-9,12-15H2
InChIKeyJNJUJAJVOSCNRF-UHFFFAOYSA-N
XLogP9.63
TPSA129.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.94
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-5-phenylpentan-1-one;4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one with MolForge

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Related Compounds

6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide;[4-[6-[3-(4-fluorophenyl)propyl]-3-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;4-phenyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]butan-2-one
CID 160524362
(2-Bromo-5-methoxyphenyl)(4-(6-((4-methylpyridin-2-yl)amino)pyridazin-3-yl)piperazin-1-yl)methanone
CID 122346940
(2-Bromo-5-methoxyphenyl)(4-(6-(pyridin-2-ylamino)pyridazin-3-yl)piperazin-1-yl)methanone
CID 122347452
(2-Bromo-5-methoxyphenyl)(4-(6-((5-methylpyridin-2-yl)amino)pyridazin-3-yl)piperazin-1-yl)methanone
CID 122351461

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-5-phenylpentan-1-one;4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one?
The IUPAC name of 1-[6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-5-phenylpentan-1-one;4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one (CID 158967494) is 1-[6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-5-phenylpentan-1-one;4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one.
What is the SMILES notation for 1-[6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-5-phenylpentan-1-one;4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one?
The canonical SMILES for 1-[6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-5-phenylpentan-1-one;4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one is COc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)CCCCc4ccccc4)cn3)CC2)c1.O=C(CCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1.
What is the InChIKey of 1-[6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-5-phenylpentan-1-one;4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one?
The InChIKey is JNJUJAJVOSCNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O3.C23H25F3N4O2/c1-35-23-12-13-25(29)24(19-23)28(34)32-17-15-31(16-18-32)27-14-11-22(20-30-27)26(33)10-6-5-9-21-7-3-2-4-8-21;24-23(25,26)18-6-2-1-5-17(18)22(32)30-14-12-29(13-15-30)21-11-10-19(27-28-21)20(31)7-3-4-16-8-9-16/h2-4,7-8,11-14,19-20H,5-6,9-10,15-18H2,1H3;1-2,5-6,10-11,16H,3-4,7-9,12-15H2.
What are the key properties of 1-[6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-5-phenylpentan-1-one;4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one?
1-[6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-5-phenylpentan-1-one;4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one has a molecular weight of 982.94 g/mol, XLogP of 9.63, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-5-phenylpentan-1-one;4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one is sourced from PubChem (CID 158967494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).