2-[4-[2-(1H-indol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide

C26H29F6N5O3S — CID 141292134

About 2-[4-[2-(1H-indol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide

2-[4-[2-(1H-indol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide (PubChem CID 141292134) has the molecular formula C26H29F6N5O3S and a molecular weight of 605.61 g/mol. Its IUPAC name is 2-[4-[2-(1H-indol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-(1H-indol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide
• PubChem CID: 141292134
• Molecular Formula: C26H29F6N5O3S
• Molecular Weight: 605.61 g/mol
• Exact Mass: 605.19
• IUPAC Name: 2-[4-[2-(1H-indol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide
• SMILES: Cc1cc(OCC(F)(F)F)c(NC(=O)CN2CCN(CCSc3cc4ccccc4[nH]3)CC2)c(OCC(F)(F)F)n1
• InChI: InChI=1S/C26H29F6N5O3S/c1-17-12-20(39-15-25(27,28)29)23(24(33-17)40-16-26(30,31)32)35-21(38)14-37-8-6-36(7-9-37)10-11-41-22-13-18-4-2-3-5-19(18)34-22/h2-5,12-13,34H,6-11,14-16H2,1H3,(H,35,38)
• InChIKey: JSELFTDABYUQTB-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.61
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1H-indol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide?

The IUPAC name of 2-[4-[2-(1H-indol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide (CID 141292134) is 2-[4-[2-(1H-indol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide.

What is the SMILES notation for 2-[4-[2-(1H-indol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide?

The canonical SMILES for 2-[4-[2-(1H-indol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide is Cc1cc(OCC(F)(F)F)c(NC(=O)CN2CCN(CCSc3cc4ccccc4[nH]3)CC2)c(OCC(F)(F)F)n1.

What is the InChIKey of 2-[4-[2-(1H-indol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide?

The InChIKey is JSELFTDABYUQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N5O3S/c1-17-12-20(39-15-25(27,28)29)23(24(33-17)40-16-26(30,31)32)35-21(38)14-37-8-6-36(7-9-37)10-11-41-22-13-18-4-2-3-5-19(18)34-22/h2-5,12-13,34H,6-11,14-16H2,1H3,(H,35,38).

What are the key properties of 2-[4-[2-(1H-indol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide?

2-[4-[2-(1H-indol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide has a molecular weight of 605.61 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(1H-indol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide is sourced from PubChem (CID 141292134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).