3-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide

C22H16F6N2O2 — CID 89310513

About 3-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide

3-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide (PubChem CID 89310513) has the molecular formula C22H16F6N2O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is 3-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
• PubChem CID: 89310513
• Molecular Formula: C22H16F6N2O2
• Molecular Weight: 454.37 g/mol
• Exact Mass: 454.11
• IUPAC Name: 3-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
• SMILES: COc1cccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)c1
• InChI: InChI=1S/C22H16F6N2O2/c1-32-16-5-2-4-14(12-16)20(31)30-18(13-7-9-15(10-8-13)21(23,24)25)19-17(22(26,27)28)6-3-11-29-19/h2-12,18H,1H3,(H,30,31)/t18-/m0/s1
• InChIKey: TYXMKILHUSLSMH-SFHVURJKSA-N
• XLogP: 5.65
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.37
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?

The IUPAC name of 3-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide (CID 89310513) is 3-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide.

What is the SMILES notation for 3-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?

The canonical SMILES for 3-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide is COc1cccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)c1.

What is the InChIKey of 3-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?

The InChIKey is TYXMKILHUSLSMH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H16F6N2O2/c1-32-16-5-2-4-14(12-16)20(31)30-18(13-7-9-15(10-8-13)21(23,24)25)19-17(22(26,27)28)6-3-11-29-19/h2-12,18H,1H3,(H,30,31)/t18-/m0/s1.

What are the key properties of 3-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?

3-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide has a molecular weight of 454.37 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide is sourced from PubChem (CID 89310513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).