N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide

C28H22ClFN4O — CID 46323406

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)NCCc3ccc(Cl)cc3)c3ccccc3n2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C28H22ClFN4O/c1-18-25(17-32-34(18)22-12-10-21(30)11-13-22)27-16-24(23-4-2-3-5-26(23)33-27)28(35)31-15-14-19-6-8-20(29)9-7-19/h2-13,16-17H,14-15H2,1H3,(H,31,35)
InChIKeyVMZYCCCVEBKQIL-UHFFFAOYSA-N
MW484.96 g/mol
LogP6.16
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide

N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide (PubChem CID 46323406) has the molecular formula C28H22ClFN4O and a molecular weight of 484.96 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide
PubChem CID46323406
Molecular FormulaC28H22ClFN4O
Molecular Weight484.96 g/mol
Exact Mass484.15
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)NCCc3ccc(Cl)cc3)c3ccccc3n2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C28H22ClFN4O/c1-18-25(17-32-34(18)22-12-10-21(30)11-13-22)27-16-24(23-4-2-3-5-26(23)33-27)28(35)31-15-14-19-6-8-20(29)9-7-19/h2-13,16-17H,14-15H2,1H3,(H,31,35)
InChIKeyVMZYCCCVEBKQIL-UHFFFAOYSA-N
XLogP6.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.96
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(3-phenylpropyl)quinoline-4-carboxamide
CID 46323420
2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(2-phenylpropyl)quinoline-4-carboxamide
CID 46323443
2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide
CID 50779202
N-(3-fluorophenyl)-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide
CID 46323415
2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 46323440
2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(4-methoxyphenyl)quinoline-4-carboxamide
CID 50779234
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide
CID 46323378
N-(4-ethoxyphenyl)-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide
CID 46323419
2-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-N-(1-phenylethyl)quinoline-4-carboxamide
CID 46323352
2-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]quinoline-4-carboxamide
CID 92869383
2-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]quinoline-4-carboxamide
CID 46323357
N-[(4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methylquinoline-4-carboxamide
CID 46323558

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide (CID 46323406) is N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide is Cc1c(-c2cc(C(=O)NCCc3ccc(Cl)cc3)c3ccccc3n2)cnn1-c1ccc(F)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide?
The InChIKey is VMZYCCCVEBKQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O/c1-18-25(17-32-34(18)22-12-10-21(30)11-13-22)27-16-24(23-4-2-3-5-26(23)33-27)28(35)31-15-14-19-6-8-20(29)9-7-19/h2-13,16-17H,14-15H2,1H3,(H,31,35).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide has a molecular weight of 484.96 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide is sourced from PubChem (CID 46323406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).