1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]imidazole-4-carboxamide

C28H28ClFN6O — CID 90693440

IUPAC1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]imidazole-4-carboxamide
SMILESCN1CCN(c2ccc(CN(C(=O)c3cn(Cc4ccc(Cl)cc4)cn3)c3ccc(F)cc3)cn2)CC1
InChIInChI=1S/C28H28ClFN6O/c1-33-12-14-35(15-13-33)27-11-4-22(16-31-27)18-36(25-9-7-24(30)8-10-25)28(37)26-19-34(20-32-26)17-21-2-5-23(29)6-3-21/h2-11,16,19-20H,12-15,17-18H2,1H3
InChIKeyMDDRSUVZYUHMKR-UHFFFAOYSA-N
MW519.02 g/mol
LogP4.72
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]imidazole-4-carboxamide

1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]imidazole-4-carboxamide (PubChem CID 90693440) has the molecular formula C28H28ClFN6O and a molecular weight of 519.02 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]imidazole-4-carboxamide
PubChem CID90693440
Molecular FormulaC28H28ClFN6O
Molecular Weight519.02 g/mol
Exact Mass518.20
IUPAC Name1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]imidazole-4-carboxamide
SMILESCN1CCN(c2ccc(CN(C(=O)c3cn(Cc4ccc(Cl)cc4)cn3)c3ccc(F)cc3)cn2)CC1
InChIInChI=1S/C28H28ClFN6O/c1-33-12-14-35(15-13-33)27-11-4-22(16-31-27)18-36(25-9-7-24(30)8-10-25)28(37)26-19-34(20-32-26)17-21-2-5-23(29)6-3-21/h2-11,16,19-20H,12-15,17-18H2,1H3
InChIKeyMDDRSUVZYUHMKR-UHFFFAOYSA-N
XLogP4.72
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.02
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]imidazole-4-carboxamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3-benzothiazole-2-carboxamide
CID 25056602
4-chloro-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-N-prop-2-enylbenzamide
CID 143696048
N-(4-fluorophenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 69188638
2-(4-chlorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetamide
CID 17444414
N-[[6-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]methyl]-N-(4-fluorophenyl)pyridazine-4-carboxamide
CID 69167242
N-[[4-[cyclopropyl(ethyl)amino]phenyl]methyl]-1-(2,2-dimethylpropyl)-N-(4-fluorophenyl)imidazole-4-carboxamide
CID 91232746
N-ethyl-2,2-dimethyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]propanamide
CID 143695850
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111307682
2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid
CID 83896648
1-benzyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide
CID 25057379
1-[5-(chloromethyl)-2-pyridinyl]-4-methylpiperazine;hydrochloride
CID 133058572
1-(4-fluoro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
CID 86987548

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]imidazole-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]imidazole-4-carboxamide (CID 90693440) is 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]imidazole-4-carboxamide is CN1CCN(c2ccc(CN(C(=O)c3cn(Cc4ccc(Cl)cc4)cn3)c3ccc(F)cc3)cn2)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]imidazole-4-carboxamide?
The InChIKey is MDDRSUVZYUHMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O/c1-33-12-14-35(15-13-33)27-11-4-22(16-31-27)18-36(25-9-7-24(30)8-10-25)28(37)26-19-34(20-32-26)17-21-2-5-23(29)6-3-21/h2-11,16,19-20H,12-15,17-18H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]imidazole-4-carboxamide?
1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]imidazole-4-carboxamide has a molecular weight of 519.02 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 90693440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).