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

C33H28F6N2O5 — CID 145010702

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

4-[3-[2-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 145010702) has the molecular formula C33H28F6N2O5 and a molecular weight of 646.58 g/mol. Its IUPAC name is 4-[3-[2-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
• PubChem CID: 145010702
• Molecular Formula: C33H28F6N2O5
• Molecular Weight: 646.58 g/mol
• Exact Mass: 646.19
• IUPAC Name: 4-[3-[2-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
• SMILES: [H]/N=C(\Cc1nc(OC)ccc1-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/C33H28F6N2O5/c1-17-10-19(31(43)44)4-6-24(17)18-5-8-29(45-2)26(13-18)25-7-9-30(46-3)41-27(25)15-23(40)16-28(42)20-11-21(32(34,35)36)14-22(12-20)33(37,38)39/h4-14,28,40,42H,15-16H2,1-3H3,(H,43,44)/b40-23+/t28-/m0/s1
• InChIKey: CSEANSADGGBOTM-NBJKPVDWSA-N
• XLogP: 8.16
• TPSA: 112.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.58
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[2-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 145010702) is 4-[3-[2-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.

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

The canonical SMILES for 4-[3-[2-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is [H]/N=C(\Cc1nc(OC)ccc1-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-[2-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?

The InChIKey is CSEANSADGGBOTM-NBJKPVDWSA-N. The full InChI is InChI=1S/C33H28F6N2O5/c1-17-10-19(31(43)44)4-6-24(17)18-5-8-29(45-2)26(13-18)25-7-9-30(46-3)41-27(25)15-23(40)16-28(42)20-11-21(32(34,35)36)14-22(12-20)33(37,38)39/h4-14,28,40,42H,15-16H2,1-3H3,(H,43,44)/b40-23+/t28-/m0/s1.

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

4-[3-[2-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 646.58 g/mol, XLogP of 8.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 145010702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).