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

C21H14F9N3O3S — CID 157120681

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

1-thiophen-2-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 157120681) has the molecular formula C21H14F9N3O3S and a molecular weight of 559.41 g/mol. Its IUPAC name is 1-thiophen-2-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-thiophen-2-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 157120681
• Molecular Formula: C21H14F9N3O3S
• Molecular Weight: 559.41 g/mol
• Exact Mass: 559.06
• IUPAC Name: 1-thiophen-2-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1cccs1)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H13F6N3OS.C2HF3O2/c20-18(21,22)12-7-5-11(6-8-12)15(28-17(29)27-14-4-2-10-30-14)16-13(19(23,24)25)3-1-9-26-16;3-2(4,5)1(6)7/h1-10,15H,(H2,27,28,29);(H,6,7)/t15-;/m0./s1
• InChIKey: AHXXKWVLRNIIDO-RSAXXLAASA-N
• XLogP: 6.73
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.41
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-thiophen-2-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid (CID 157120681) is 1-thiophen-2-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-thiophen-2-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid is O=C(Nc1cccs1)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is AHXXKWVLRNIIDO-RSAXXLAASA-N. The full InChI is InChI=1S/C19H13F6N3OS.C2HF3O2/c20-18(21,22)12-7-5-11(6-8-12)15(28-17(29)27-14-4-2-10-30-14)16-13(19(23,24)25)3-1-9-26-16;3-2(4,5)1(6)7/h1-10,15H,(H2,27,28,29);(H,6,7)/t15-;/m0./s1.

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

1-thiophen-2-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 559.41 g/mol, XLogP of 6.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-thiophen-2-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157120681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).