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

C29H32F6N4O3S — CID 172692492

About 4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)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-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine (PubChem CID 172692492) has the molecular formula C29H32F6N4O3S and a molecular weight of 630.66 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)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-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine
• PubChem CID: 172692492
• Molecular Formula: C29H32F6N4O3S
• Molecular Weight: 630.66 g/mol
• Exact Mass: 630.21
• IUPAC Name: 4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)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)cc2OC(F)(F)F)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C29H32F6N4O3S/c1-38(2)19-11-13-27(36,14-12-19)23-7-4-8-25-22(23)16-20(39(25)18-28(30,31)32)6-5-15-37-24-10-9-21(43(3,40)41)17-26(24)42-29(33,34)35/h4,7-10,16-17,19,37H,11-15,18,36H2,1-3H3
• InChIKey: BWFLTKUMDKPCKL-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 89.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.66
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(trifluoromethoxy)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-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine (CID 172692492) is 4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)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)cc2OC(F)(F)F)n3CC(F)(F)F)CC1.

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

The InChIKey is BWFLTKUMDKPCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6N4O3S/c1-38(2)19-11-13-27(36,14-12-19)23-7-4-8-25-22(23)16-20(39(25)18-28(30,31)32)6-5-15-37-24-10-9-21(43(3,40)41)17-26(24)42-29(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-(trifluoromethoxy)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-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine has a molecular weight of 630.66 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,4-N-dimethyl-1-[2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 172692492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).