2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid

C27H33F3N4O2S — CID 135172240

About 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid (PubChem CID 135172240) has the molecular formula C27H33F3N4O2S and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid
• PubChem CID: 135172240
• Molecular Formula: C27H33F3N4O2S
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.23
• IUPAC Name: 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid
• SMILES: C=N/C(=N\SCNc1cc(-c2ccccc2C(=O)O)ccc1N(CC(C)C)C1CCCCC1)C(F)(F)F
• InChI: InChI=1S/C27H33F3N4O2S/c1-18(2)16-34(20-9-5-4-6-10-20)24-14-13-19(21-11-7-8-12-22(21)25(35)36)15-23(24)32-17-37-33-26(31-3)27(28,29)30/h7-8,11-15,18,20,32H,3-6,9-10,16-17H2,1-2H3,(H,35,36)/b33-26-
• InChIKey: PZAHQIXTAQUFRC-MKFPQRGTSA-N
• XLogP: 7.53
• TPSA: 77.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid?

The IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid (CID 135172240) is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid is C=N/C(=N\SCNc1cc(-c2ccccc2C(=O)O)ccc1N(CC(C)C)C1CCCCC1)C(F)(F)F.

What is the InChIKey of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid?

The InChIKey is PZAHQIXTAQUFRC-MKFPQRGTSA-N. The full InChI is InChI=1S/C27H33F3N4O2S/c1-18(2)16-34(20-9-5-4-6-10-20)24-14-13-19(21-11-7-8-12-22(21)25(35)36)15-23(24)32-17-37-33-26(31-3)27(28,29)30/h7-8,11-15,18,20,32H,3-6,9-10,16-17H2,1-2H3,(H,35,36)/b33-26-.

What are the key properties of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid?

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid has a molecular weight of 534.65 g/mol, XLogP of 7.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid is sourced from PubChem (CID 135172240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).