2-[3-[2-[[[N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

C29H29F3N4O4 — CID 87071740

About 2-[3-[2-[[[N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[[N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 87071740) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is 2-[3-[2-[[[N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[[[N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
• PubChem CID: 87071740
• Molecular Formula: C29H29F3N4O4
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.21
• IUPAC Name: 2-[3-[2-[[[N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
• SMILES: CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)/C(=N/Cc1ccc(OC)cc1)NC#N
• InChI: InChI=1S/C29H29F3N4O4/c1-4-36(28(35-18-33)34-16-19-5-9-23(39-2)10-6-19)17-21-15-22(29(30,31)32)8-11-24(21)25-13-20(14-27(37)38)7-12-26(25)40-3/h5-13,15H,4,14,16-17H2,1-3H3,(H,34,35)(H,37,38)
• InChIKey: IQSYRUHCLUZTBP-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 107.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[[N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?

The IUPAC name of 2-[3-[2-[[[N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (CID 87071740) is 2-[3-[2-[[[N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.

What is the SMILES notation for 2-[3-[2-[[[N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?

The canonical SMILES for 2-[3-[2-[[[N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)/C(=N/Cc1ccc(OC)cc1)NC#N.

What is the InChIKey of 2-[3-[2-[[[N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?

The InChIKey is IQSYRUHCLUZTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-4-36(28(35-18-33)34-16-19-5-9-23(39-2)10-6-19)17-21-15-22(29(30,31)32)8-11-24(21)25-13-20(14-27(37)38)7-12-26(25)40-3/h5-13,15H,4,14,16-17H2,1-3H3,(H,34,35)(H,37,38).

What are the key properties of 2-[3-[2-[[[N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?

2-[3-[2-[[[N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 554.57 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[[N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 87071740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).