2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-[bis(trifluoromethyl)amino]phenyl]methyl]-3-cyclohexylpropanamide

C29H35F6N5O4 — CID 175059700

About 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-[bis(trifluoromethyl)amino]phenyl]methyl]-3-cyclohexylpropanamide

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-[bis(trifluoromethyl)amino]phenyl]methyl]-3-cyclohexylpropanamide (PubChem CID 175059700) has the molecular formula C29H35F6N5O4 and a molecular weight of 631.62 g/mol. Its IUPAC name is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-[bis(trifluoromethyl)amino]phenyl]methyl]-3-cyclohexylpropanamide.

Molecular Properties

• Compound Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-[bis(trifluoromethyl)amino]phenyl]methyl]-3-cyclohexylpropanamide
• PubChem CID: 175059700
• Molecular Formula: C29H35F6N5O4
• Molecular Weight: 631.62 g/mol
• Exact Mass: 631.26
• IUPAC Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-[bis(trifluoromethyl)amino]phenyl]methyl]-3-cyclohexylpropanamide
• SMILES: COc1ccc(CC(=O)N/C(N)=N/C(CC2CCCCC2)C(=O)NCc2cccc(N(C(F)(F)F)C(F)(F)F)c2)cc1OC
• InChI: InChI=1S/C29H35F6N5O4/c1-43-23-12-11-19(15-24(23)44-2)16-25(41)39-27(36)38-22(14-18-7-4-3-5-8-18)26(42)37-17-20-9-6-10-21(13-20)40(28(30,31)32)29(33,34)35/h6,9-13,15,18,22H,3-5,7-8,14,16-17H2,1-2H3,(H,37,42)(H3,36,38,39,41)
• InChIKey: HBPKAAOXQUYLRS-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 118.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.62
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-[bis(trifluoromethyl)amino]phenyl]methyl]-3-cyclohexylpropanamide?

The IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-[bis(trifluoromethyl)amino]phenyl]methyl]-3-cyclohexylpropanamide (CID 175059700) is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-[bis(trifluoromethyl)amino]phenyl]methyl]-3-cyclohexylpropanamide.

What is the SMILES notation for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-[bis(trifluoromethyl)amino]phenyl]methyl]-3-cyclohexylpropanamide?

The canonical SMILES for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-[bis(trifluoromethyl)amino]phenyl]methyl]-3-cyclohexylpropanamide is COc1ccc(CC(=O)N/C(N)=N/C(CC2CCCCC2)C(=O)NCc2cccc(N(C(F)(F)F)C(F)(F)F)c2)cc1OC.

What is the InChIKey of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-[bis(trifluoromethyl)amino]phenyl]methyl]-3-cyclohexylpropanamide?

The InChIKey is HBPKAAOXQUYLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F6N5O4/c1-43-23-12-11-19(15-24(23)44-2)16-25(41)39-27(36)38-22(14-18-7-4-3-5-8-18)26(42)37-17-20-9-6-10-21(13-20)40(28(30,31)32)29(33,34)35/h6,9-13,15,18,22H,3-5,7-8,14,16-17H2,1-2H3,(H,37,42)(H3,36,38,39,41).

What are the key properties of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-[bis(trifluoromethyl)amino]phenyl]methyl]-3-cyclohexylpropanamide?

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-[bis(trifluoromethyl)amino]phenyl]methyl]-3-cyclohexylpropanamide has a molecular weight of 631.62 g/mol, XLogP of 5.18, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-[bis(trifluoromethyl)amino]phenyl]methyl]-3-cyclohexylpropanamide is sourced from PubChem (CID 175059700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).