N-methyl-1-[2-[3-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine

C28H29F6N3O3S2 — CID 177255326

About N-methyl-1-[2-[3-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine

N-methyl-1-[2-[3-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine (PubChem CID 177255326) has the molecular formula C28H29F6N3O3S2 and a molecular weight of 633.68 g/mol. Its IUPAC name is N-methyl-1-[2-[3-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-methyl-1-[2-[3-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine
• PubChem CID: 177255326
• Molecular Formula: C28H29F6N3O3S2
• Molecular Weight: 633.68 g/mol
• Exact Mass: 633.16
• IUPAC Name: N-methyl-1-[2-[3-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine
• SMILES: CNC1CCN(c2cccc3c(CC(F)(F)F)c(C#CCNc4ccc(S(C)(=O)=O)cc4OCC(F)(F)F)sc23)CC1
• InChI: InChI=1S/C28H29F6N3O3S2/c1-35-18-10-13-37(14-11-18)23-6-3-5-20-21(16-27(29,30)31)25(41-26(20)23)7-4-12-36-22-9-8-19(42(2,38)39)15-24(22)40-17-28(32,33)34/h3,5-6,8-9,15,18,35-36H,10-14,16-17H2,1-2H3
• InChIKey: WPKQJPXOWKIYRU-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.68
LogP ≤ 5	6.00
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-methyl-1-[2-[3-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine?

The IUPAC name of N-methyl-1-[2-[3-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine (CID 177255326) is N-methyl-1-[2-[3-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine.

What is the SMILES notation for N-methyl-1-[2-[3-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine?

The canonical SMILES for N-methyl-1-[2-[3-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine is CNC1CCN(c2cccc3c(CC(F)(F)F)c(C#CCNc4ccc(S(C)(=O)=O)cc4OCC(F)(F)F)sc23)CC1.

What is the InChIKey of N-methyl-1-[2-[3-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine?

The InChIKey is WPKQJPXOWKIYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6N3O3S2/c1-35-18-10-13-37(14-11-18)23-6-3-5-20-21(16-27(29,30)31)25(41-26(20)23)7-4-12-36-22-9-8-19(42(2,38)39)15-24(22)40-17-28(32,33)34/h3,5-6,8-9,15,18,35-36H,10-14,16-17H2,1-2H3.

What are the key properties of N-methyl-1-[2-[3-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine?

N-methyl-1-[2-[3-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine has a molecular weight of 633.68 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1-[2-[3-[4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine is sourced from PubChem (CID 177255326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).