3-(4-methoxyphenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C28H22F6N4O6 — CID 46902896

About 3-(4-methoxyphenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

3-(4-methoxyphenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46902896) has the molecular formula C28H22F6N4O6 and a molecular weight of 624.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 46902896
• Molecular Formula: C28H22F6N4O6
• Molecular Weight: 624.49 g/mol
• Exact Mass: 624.14
• IUPAC Name: 3-(4-methoxyphenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2cc(C(=O)Nc3cc(OC)cc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)[nH]n2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H21F3N4O4.C2HF3O2/c1-36-20-8-6-15(7-9-20)22-14-23(33-32-22)25(35)31-19-10-16(11-21(13-19)37-2)24(34)30-18-5-3-4-17(12-18)26(27,28)29;3-2(4,5)1(6)7/h3-14H,1-2H3,(H,30,34)(H,31,35)(H,32,33);(H,6,7)
• InChIKey: BYHPDZYZZKGIGI-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 142.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.49
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(4-methoxyphenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 46902896) is 3-(4-methoxyphenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(4-methoxyphenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(4-methoxyphenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2cc(C(=O)Nc3cc(OC)cc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)[nH]n2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(4-methoxyphenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is BYHPDZYZZKGIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O4.C2HF3O2/c1-36-20-8-6-15(7-9-20)22-14-23(33-32-22)25(35)31-19-10-16(11-21(13-19)37-2)24(34)30-18-5-3-4-17(12-18)26(27,28)29;3-2(4,5)1(6)7/h3-14H,1-2H3,(H,30,34)(H,31,35)(H,32,33);(H,6,7).

What are the key properties of 3-(4-methoxyphenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

3-(4-methoxyphenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 624.49 g/mol, XLogP of 6.25, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46902896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).