4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine

C29H32F6N4O2S — CID 172769912

About 4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine

4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine (PubChem CID 172769912) has the molecular formula C29H32F6N4O2S and a molecular weight of 614.66 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine
• PubChem CID: 172769912
• Molecular Formula: C29H32F6N4O2S
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.22
• IUPAC Name: 4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine
• SMILES: CN(C)C1CCC(N)(c2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2C(F)(F)F)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C29H32F6N4O2S/c1-38(2)19-11-13-27(36,14-12-19)23-7-4-8-26-22(23)16-20(39(26)18-28(30,31)32)6-5-15-37-25-10-9-21(42(3,40)41)17-24(25)29(33,34)35/h4,7-10,16-17,19,37H,11-15,18,36H2,1-3H3
• InChIKey: MUWNLEAEXABQRE-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 80.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine?

The IUPAC name of 4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine (CID 172769912) is 4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine.

What is the SMILES notation for 4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine?

The canonical SMILES for 4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine is CN(C)C1CCC(N)(c2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2C(F)(F)F)n3CC(F)(F)F)CC1.

What is the InChIKey of 4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine?

The InChIKey is MUWNLEAEXABQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6N4O2S/c1-38(2)19-11-13-27(36,14-12-19)23-7-4-8-26-22(23)16-20(39(26)18-28(30,31)32)6-5-15-37-25-10-9-21(42(3,40)41)17-24(25)29(33,34)35/h4,7-10,16-17,19,37H,11-15,18,36H2,1-3H3.

What are the key properties of 4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine?

4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine has a molecular weight of 614.66 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 172769912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).