6,8-dichloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

C24H19Cl2F3N4O2 — CID 118171181

IUPAC6,8-dichloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCOc1cccc(Cn2nc(C)c(NC(=O)c3cc(C(F)(F)F)nc4c(Cl)cc(Cl)cc34)c2C)c1
InChIInChI=1S/C24H19Cl2F3N4O2/c1-12-21(13(2)33(32-12)11-14-5-4-6-16(7-14)35-3)31-23(34)18-10-20(24(27,28)29)30-22-17(18)8-15(25)9-19(22)26/h4-10H,11H2,1-3H3,(H,31,34)
InChIKeyHMMCWYKVPWSEKD-UHFFFAOYSA-N
MW523.34 g/mol
LogP6.68
Rot. Bonds5

About 6,8-dichloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

6,8-dichloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118171181) has the molecular formula C24H19Cl2F3N4O2 and a molecular weight of 523.34 g/mol. Its IUPAC name is 6,8-dichloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6,8-dichloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID118171181
Molecular FormulaC24H19Cl2F3N4O2
Molecular Weight523.34 g/mol
Exact Mass522.08
IUPAC Name6,8-dichloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCOc1cccc(Cn2nc(C)c(NC(=O)c3cc(C(F)(F)F)nc4c(Cl)cc(Cl)cc34)c2C)c1
InChIInChI=1S/C24H19Cl2F3N4O2/c1-12-21(13(2)33(32-12)11-14-5-4-6-16(7-14)35-3)31-23(34)18-10-20(24(27,28)29)30-22-17(18)8-15(25)9-19(22)26/h4-10H,11H2,1-3H3,(H,31,34)
InChIKeyHMMCWYKVPWSEKD-UHFFFAOYSA-N
XLogP6.68
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.34
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,8-dichloro-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171304
6,8-dichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171277
2,4-dichloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19408497
4-chloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19585980
2-fluoro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 39853221
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-methoxybenzamide
CID 19394052
6-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171898
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19408425
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-6-bromo-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171129
4-fluoro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19408479
6-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118170976
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281628

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The IUPAC name of 6,8-dichloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118171181) is 6,8-dichloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6,8-dichloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for 6,8-dichloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is COc1cccc(Cn2nc(C)c(NC(=O)c3cc(C(F)(F)F)nc4c(Cl)cc(Cl)cc34)c2C)c1.
What is the InChIKey of 6,8-dichloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The InChIKey is HMMCWYKVPWSEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F3N4O2/c1-12-21(13(2)33(32-12)11-14-5-4-6-16(7-14)35-3)31-23(34)18-10-20(24(27,28)29)30-22-17(18)8-15(25)9-19(22)26/h4-10H,11H2,1-3H3,(H,31,34).
What are the key properties of 6,8-dichloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
6,8-dichloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 523.34 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118171181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).