N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;trihydrochloride

C28H38Cl4FN5O — CID 90664815

IUPACN-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;trihydrochloride
SMILESCCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccc(F)cc1.Cl.Cl.Cl
InChIInChI=1S/C28H35ClFN5O.3ClH/c1-4-7-26-32-27(21(3)35(26)23-12-10-22(30)11-13-23)28(36)31-14-6-15-33-16-18-34(19-17-33)25-9-5-8-24(29)20(25)2;;;/h5,8-13H,4,6-7,14-19H2,1-3H3,(H,31,36);3*1H
InChIKeySRAFZLULPKVDLY-UHFFFAOYSA-N
MW621.46 g/mol
LogP6.44
Rot. Bonds9

About N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;trihydrochloride

N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;trihydrochloride (PubChem CID 90664815) has the molecular formula C28H38Cl4FN5O and a molecular weight of 621.46 g/mol. Its IUPAC name is N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;trihydrochloride.

Molecular Properties

Compound NameN-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;trihydrochloride
PubChem CID90664815
Molecular FormulaC28H38Cl4FN5O
Molecular Weight621.46 g/mol
Exact Mass619.18
IUPAC NameN-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;trihydrochloride
SMILESCCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccc(F)cc1.Cl.Cl.Cl
InChIInChI=1S/C28H35ClFN5O.3ClH/c1-4-7-26-32-27(21(3)35(26)23-12-10-22(30)11-13-23)28(36)31-14-6-15-33-16-18-34(19-17-33)25-9-5-8-24(29)20(25)2;;;/h5,8-13H,4,6-7,14-19H2,1-3H3,(H,31,36);3*1H
InChIKeySRAFZLULPKVDLY-UHFFFAOYSA-N
XLogP6.44
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.46
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;trihydrochloride?
The IUPAC name of N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;trihydrochloride (CID 90664815) is N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;trihydrochloride.
What is the SMILES notation for N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;trihydrochloride?
The canonical SMILES for N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;trihydrochloride is CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccc(F)cc1.Cl.Cl.Cl.
What is the InChIKey of N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;trihydrochloride?
The InChIKey is SRAFZLULPKVDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN5O.3ClH/c1-4-7-26-32-27(21(3)35(26)23-12-10-22(30)11-13-23)28(36)31-14-6-15-33-16-18-34(19-17-33)25-9-5-8-24(29)20(25)2;;;/h5,8-13H,4,6-7,14-19H2,1-3H3,(H,31,36);3*1H.
What are the key properties of N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;trihydrochloride?
N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;trihydrochloride has a molecular weight of 621.46 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;trihydrochloride is sourced from PubChem (CID 90664815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).