[4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-ethylsulfonyl-6-fluorophenyl]methanol

C29H26F7N5O4S — CID 162593429

About [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-ethylsulfonyl-6-fluorophenyl]methanol

[4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-ethylsulfonyl-6-fluorophenyl]methanol (PubChem CID 162593429) has the molecular formula C29H26F7N5O4S and a molecular weight of 673.61 g/mol. Its IUPAC name is [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-ethylsulfonyl-6-fluorophenyl]methanol.

Molecular Properties

• Compound Name: [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-ethylsulfonyl-6-fluorophenyl]methanol
• PubChem CID: 162593429
• Molecular Formula: C29H26F7N5O4S
• Molecular Weight: 673.61 g/mol
• Exact Mass: 673.16
• IUPAC Name: [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-ethylsulfonyl-6-fluorophenyl]methanol
• SMILES: CCS(=O)(=O)c1cc(-c2ccc(-n3cc(C(F)(F)F)nc3C)c(N(N)/C(=C\N)c3ccc(OC(F)(F)F)cc3)c2)cc(F)c1CO
• InChI: InChI=1S/C29H26F7N5O4S/c1-3-46(43,44)26-12-19(10-22(30)21(26)15-42)18-6-9-23(40-14-27(28(31,32)33)39-16(40)2)24(11-18)41(38)25(13-37)17-4-7-20(8-5-17)45-29(34,35)36/h4-14,42H,3,15,37-38H2,1-2H3/b25-13-
• InChIKey: YGSYIZSJNPQPFC-MXAYSNPKSA-N
• XLogP: 5.83
• TPSA: 136.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.61
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-ethylsulfonyl-6-fluorophenyl]methanol?

The IUPAC name of [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-ethylsulfonyl-6-fluorophenyl]methanol (CID 162593429) is [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-ethylsulfonyl-6-fluorophenyl]methanol.

What is the SMILES notation for [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-ethylsulfonyl-6-fluorophenyl]methanol?

The canonical SMILES for [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-ethylsulfonyl-6-fluorophenyl]methanol is CCS(=O)(=O)c1cc(-c2ccc(-n3cc(C(F)(F)F)nc3C)c(N(N)/C(=C\N)c3ccc(OC(F)(F)F)cc3)c2)cc(F)c1CO.

What is the InChIKey of [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-ethylsulfonyl-6-fluorophenyl]methanol?

The InChIKey is YGSYIZSJNPQPFC-MXAYSNPKSA-N. The full InChI is InChI=1S/C29H26F7N5O4S/c1-3-46(43,44)26-12-19(10-22(30)21(26)15-42)18-6-9-23(40-14-27(28(31,32)33)39-16(40)2)24(11-18)41(38)25(13-37)17-4-7-20(8-5-17)45-29(34,35)36/h4-14,42H,3,15,37-38H2,1-2H3/b25-13-.

What are the key properties of [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-ethylsulfonyl-6-fluorophenyl]methanol?

[4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-ethylsulfonyl-6-fluorophenyl]methanol has a molecular weight of 673.61 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-ethylsulfonyl-6-fluorophenyl]methanol is sourced from PubChem (CID 162593429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).