[4-[(Z)-1,2-dicarboxyethenyl]benzoyl]-(dimethylamino)-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-(4-methoxyphenyl)azanium

C34H37FN3O7+ — CID 19690041

IUPAC[4-[(Z)-1,2-dicarboxyethenyl]benzoyl]-(dimethylamino)-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-(4-methoxyphenyl)azanium
SMILESCOc1ccc([N+](CCN2CCC(C(=O)c3ccc(F)cc3)CC2)(C(=O)c2ccc(/C(=C/C(=O)O)C(=O)O)cc2)N(C)C)cc1
InChIInChI=1S/C34H36FN3O7/c1-36(2)38(28-12-14-29(45-3)15-13-28,33(42)26-6-4-23(5-7-26)30(34(43)44)22-31(39)40)21-20-37-18-16-25(17-19-37)32(41)24-8-10-27(35)11-9-24/h4-15,22,25H,16-21H2,1-3H3,(H-,39,40,43,44)/p+1/b30-22-
InChIKeyLFVSCJNGRQHJAP-SWKFRHMKSA-O
MW618.68 g/mol
LogP4.61
Rot. Bonds12

About [4-[(Z)-1,2-dicarboxyethenyl]benzoyl]-(dimethylamino)-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-(4-methoxyphenyl)azanium

[4-[(Z)-1,2-dicarboxyethenyl]benzoyl]-(dimethylamino)-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-(4-methoxyphenyl)azanium (PubChem CID 19690041) has the molecular formula C34H37FN3O7+ and a molecular weight of 618.68 g/mol. Its IUPAC name is [4-[(Z)-1,2-dicarboxyethenyl]benzoyl]-(dimethylamino)-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-(4-methoxyphenyl)azanium.

Molecular Properties

Compound Name[4-[(Z)-1,2-dicarboxyethenyl]benzoyl]-(dimethylamino)-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-(4-methoxyphenyl)azanium
PubChem CID19690041
Molecular FormulaC34H37FN3O7+
Molecular Weight618.68 g/mol
Exact Mass618.26
IUPAC Name[4-[(Z)-1,2-dicarboxyethenyl]benzoyl]-(dimethylamino)-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-(4-methoxyphenyl)azanium
SMILESCOc1ccc([N+](CCN2CCC(C(=O)c3ccc(F)cc3)CC2)(C(=O)c2ccc(/C(=C/C(=O)O)C(=O)O)cc2)N(C)C)cc1
InChIInChI=1S/C34H36FN3O7/c1-36(2)38(28-12-14-29(45-3)15-13-28,33(42)26-6-4-23(5-7-26)30(34(43)44)22-31(39)40)21-20-37-18-16-25(17-19-37)32(41)24-8-10-27(35)11-9-24/h4-15,22,25H,16-21H2,1-3H3,(H-,39,40,43,44)/p+1/b30-22-
InChIKeyLFVSCJNGRQHJAP-SWKFRHMKSA-O
XLogP4.61
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.68
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide;(E)-but-2-enedioic acid
CID 19690068
(E)-but-2-enedioic acid;4-carbamimidoyl-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide
CID 22357074
3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N'-(4-methoxyphenyl)sulfonylpropanimidamide;oxalic acid
CID 67801576
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 19689834
1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5-methoxy-3,3-dimethylindol-2-one;hydrochloride
CID 19075031
(2R)-2-(4-fluorophenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 25473593
(4-fluorophenyl)-[1-[2-(2-methoxyanilino)ethyl]piperidin-4-yl]methanone
CID 19690037
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14551556
4-[(dimethylamino)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;oxalic acid
CID 19690033
3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6-methoxy-2-methylchromen-4-one
CID 67779632

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-1,2-dicarboxyethenyl]benzoyl]-(dimethylamino)-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-(4-methoxyphenyl)azanium?
The IUPAC name of [4-[(Z)-1,2-dicarboxyethenyl]benzoyl]-(dimethylamino)-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-(4-methoxyphenyl)azanium (CID 19690041) is [4-[(Z)-1,2-dicarboxyethenyl]benzoyl]-(dimethylamino)-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-(4-methoxyphenyl)azanium.
What is the SMILES notation for [4-[(Z)-1,2-dicarboxyethenyl]benzoyl]-(dimethylamino)-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-(4-methoxyphenyl)azanium?
The canonical SMILES for [4-[(Z)-1,2-dicarboxyethenyl]benzoyl]-(dimethylamino)-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-(4-methoxyphenyl)azanium is COc1ccc([N+](CCN2CCC(C(=O)c3ccc(F)cc3)CC2)(C(=O)c2ccc(/C(=C/C(=O)O)C(=O)O)cc2)N(C)C)cc1.
What is the InChIKey of [4-[(Z)-1,2-dicarboxyethenyl]benzoyl]-(dimethylamino)-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-(4-methoxyphenyl)azanium?
The InChIKey is LFVSCJNGRQHJAP-SWKFRHMKSA-O. The full InChI is InChI=1S/C34H36FN3O7/c1-36(2)38(28-12-14-29(45-3)15-13-28,33(42)26-6-4-23(5-7-26)30(34(43)44)22-31(39)40)21-20-37-18-16-25(17-19-37)32(41)24-8-10-27(35)11-9-24/h4-15,22,25H,16-21H2,1-3H3,(H-,39,40,43,44)/p+1/b30-22-.
What are the key properties of [4-[(Z)-1,2-dicarboxyethenyl]benzoyl]-(dimethylamino)-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-(4-methoxyphenyl)azanium?
[4-[(Z)-1,2-dicarboxyethenyl]benzoyl]-(dimethylamino)-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-(4-methoxyphenyl)azanium has a molecular weight of 618.68 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-1,2-dicarboxyethenyl]benzoyl]-(dimethylamino)-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-(4-methoxyphenyl)azanium is sourced from PubChem (CID 19690041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).