4-[3-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid

C33H25F9N2O4 — CID 156510826

About 4-[3-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 156510826) has the molecular formula C33H25F9N2O4 and a molecular weight of 684.56 g/mol. Its IUPAC name is 4-[3-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
• PubChem CID: 156510826
• Molecular Formula: C33H25F9N2O4
• Molecular Weight: 684.56 g/mol
• Exact Mass: 684.17
• IUPAC Name: 4-[3-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
• SMILES: [H]/N=C(\Cc1cc(C(F)(F)F)ncc1-c1cc(-c2ccc(C(=O)O)cc2C)ccc1OC)C[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H25F9N2O4/c1-16-7-18(30(46)47)3-5-24(16)17-4-6-28(48-2)25(11-17)26-15-44-29(33(40,41)42)12-19(26)10-23(43)14-27(45)20-8-21(31(34,35)36)13-22(9-20)32(37,38)39/h3-9,11-13,15,27,43,45H,10,14H2,1-2H3,(H,46,47)/b43-23+/t27-/m0/s1
• InChIKey: FWCYHEUOUDEOIS-XYVCLDABSA-N
• XLogP: 9.17
• TPSA: 103.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.56
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?

The IUPAC name of 4-[3-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 156510826) is 4-[3-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.

What is the SMILES notation for 4-[3-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?

The canonical SMILES for 4-[3-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is [H]/N=C(\Cc1cc(C(F)(F)F)ncc1-c1cc(-c2ccc(C(=O)O)cc2C)ccc1OC)C[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[3-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?

The InChIKey is FWCYHEUOUDEOIS-XYVCLDABSA-N. The full InChI is InChI=1S/C33H25F9N2O4/c1-16-7-18(30(46)47)3-5-24(16)17-4-6-28(48-2)25(11-17)26-15-44-29(33(40,41)42)12-19(26)10-23(43)14-27(45)20-8-21(31(34,35)36)13-22(9-20)32(37,38)39/h3-9,11-13,15,27,43,45H,10,14H2,1-2H3,(H,46,47)/b43-23+/t27-/m0/s1.

What are the key properties of 4-[3-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?

4-[3-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 684.56 g/mol, XLogP of 9.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 156510826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).