N-(1-methylpiperidin-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C27H28F6N4O3S — CID 130357840

About N-(1-methylpiperidin-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-(1-methylpiperidin-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130357840) has the molecular formula C27H28F6N4O3S and a molecular weight of 602.60 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: N-(1-methylpiperidin-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130357840
• Molecular Formula: C27H28F6N4O3S
• Molecular Weight: 602.60 g/mol
• Exact Mass: 602.18
• IUPAC Name: N-(1-methylpiperidin-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC(F)(F)F)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C27H28F6N4O3S/c1-36-13-10-18(11-14-36)35-22-6-3-7-24-21(22)15-19(37(24)17-26(28,29)30)5-4-12-34-23-9-8-20(41(2,38)39)16-25(23)40-27(31,32)33/h3,6-9,15-16,18,34-35H,10-14,17H2,1-2H3
• InChIKey: APIDCIZKEZWZGY-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.60
LogP ≤ 5	5.48
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 N-(1-methylpiperidin-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of N-(1-methylpiperidin-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130357840) is N-(1-methylpiperidin-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for N-(1-methylpiperidin-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for N-(1-methylpiperidin-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC(F)(F)F)n3CC(F)(F)F)CC1.

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

The InChIKey is APIDCIZKEZWZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6N4O3S/c1-36-13-10-18(11-14-36)35-22-6-3-7-24-21(22)15-19(37(24)17-26(28,29)30)5-4-12-34-23-9-8-20(41(2,38)39)16-25(23)40-27(31,32)33/h3,6-9,15-16,18,34-35H,10-14,17H2,1-2H3.

What are the key properties of N-(1-methylpiperidin-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

N-(1-methylpiperidin-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 602.60 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methylpiperidin-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130357840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).