1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid

C25H20F9N3O5 — CID 159774155

About 1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid

1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 159774155) has the molecular formula C25H20F9N3O5 and a molecular weight of 613.43 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 159774155
• Molecular Formula: C25H20F9N3O5
• Molecular Weight: 613.43 g/mol
• Exact Mass: 613.13
• IUPAC Name: 1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(NC(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H19F6N3O3.C2HF3O2/c1-34-17-10-9-15(12-18(17)35-2)31-21(33)32-19(13-5-7-14(8-6-13)22(24,25)26)20-16(23(27,28)29)4-3-11-30-20;3-2(4,5)1(6)7/h3-12,19H,1-2H3,(H2,31,32,33);(H,6,7)/t19-;/m0./s1
• InChIKey: NGMYXXAFNAHEDA-FYZYNONXSA-N
• XLogP: 6.68
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.43
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid (CID 159774155) is 1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is NGMYXXAFNAHEDA-FYZYNONXSA-N. The full InChI is InChI=1S/C23H19F6N3O3.C2HF3O2/c1-34-17-10-9-15(12-18(17)35-2)31-21(33)32-19(13-5-7-14(8-6-13)22(24,25)26)20-16(23(27,28)29)4-3-11-30-20;3-2(4,5)1(6)7/h3-12,19H,1-2H3,(H2,31,32,33);(H,6,7)/t19-;/m0./s1.

What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid?

1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 613.43 g/mol, XLogP of 6.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159774155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).