6,8-dichloro-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

C24H16Cl2F6N4O2 — CID 118171304

About 6,8-dichloro-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

6,8-dichloro-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118171304) has the molecular formula C24H16Cl2F6N4O2 and a molecular weight of 577.31 g/mol. Its IUPAC name is 6,8-dichloro-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6,8-dichloro-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
• PubChem CID: 118171304
• Molecular Formula: C24H16Cl2F6N4O2
• Molecular Weight: 577.31 g/mol
• Exact Mass: 576.06
• IUPAC Name: 6,8-dichloro-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
• SMILES: Cc1nn(Cc2ccc(OC(F)(F)F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2c(Cl)cc(Cl)cc12
• InChI: InChI=1S/C24H16Cl2F6N4O2/c1-11-20(12(2)36(35-11)10-13-3-5-15(6-4-13)38-24(30,31)32)34-22(37)17-9-19(23(27,28)29)33-21-16(17)7-14(25)8-18(21)26/h3-9H,10H2,1-2H3,(H,34,37)
• InChIKey: OTZJPYWBKPYHMH-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.31
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

The IUPAC name of 6,8-dichloro-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118171304) is 6,8-dichloro-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

What is the SMILES notation for 6,8-dichloro-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

The canonical SMILES for 6,8-dichloro-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is Cc1nn(Cc2ccc(OC(F)(F)F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2c(Cl)cc(Cl)cc12.

What is the InChIKey of 6,8-dichloro-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

The InChIKey is OTZJPYWBKPYHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F6N4O2/c1-11-20(12(2)36(35-11)10-13-3-5-15(6-4-13)38-24(30,31)32)34-22(37)17-9-19(23(27,28)29)33-21-16(17)7-14(25)8-18(21)26/h3-9H,10H2,1-2H3,(H,34,37).

What are the key properties of 6,8-dichloro-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

6,8-dichloro-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 577.31 g/mol, XLogP of 7.57, 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-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118171304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).