2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]-N-(3,3,3-trifluoro-2-prop-2-ynoxypropyl)acetamide

C26H32F3N3O4S — CID 168940180

About 2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]-N-(3,3,3-trifluoro-2-prop-2-ynoxypropyl)acetamide

2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]-N-(3,3,3-trifluoro-2-prop-2-ynoxypropyl)acetamide (PubChem CID 168940180) has the molecular formula C26H32F3N3O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is 2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]-N-(3,3,3-trifluoro-2-prop-2-ynoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]-N-(3,3,3-trifluoro-2-prop-2-ynoxypropyl)acetamide
• PubChem CID: 168940180
• Molecular Formula: C26H32F3N3O4S
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.21
• IUPAC Name: 2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]-N-(3,3,3-trifluoro-2-prop-2-ynoxypropyl)acetamide
• SMILES: C#CCOC(CNC(=O)CN(C1CCN(C(C)c2cccc3ccccc23)CC1)S(C)(=O)=O)C(F)(F)F
• InChI: InChI=1S/C26H32F3N3O4S/c1-4-16-36-24(26(27,28)29)17-30-25(33)18-32(37(3,34)35)21-12-14-31(15-13-21)19(2)22-11-7-9-20-8-5-6-10-23(20)22/h1,5-11,19,21,24H,12-18H2,2-3H3,(H,30,33)
• InChIKey: XIHYWHYLOJROCJ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]-N-(3,3,3-trifluoro-2-prop-2-ynoxypropyl)acetamide?

The IUPAC name of 2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]-N-(3,3,3-trifluoro-2-prop-2-ynoxypropyl)acetamide (CID 168940180) is 2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]-N-(3,3,3-trifluoro-2-prop-2-ynoxypropyl)acetamide.

What is the SMILES notation for 2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]-N-(3,3,3-trifluoro-2-prop-2-ynoxypropyl)acetamide?

The canonical SMILES for 2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]-N-(3,3,3-trifluoro-2-prop-2-ynoxypropyl)acetamide is C#CCOC(CNC(=O)CN(C1CCN(C(C)c2cccc3ccccc23)CC1)S(C)(=O)=O)C(F)(F)F.

What is the InChIKey of 2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]-N-(3,3,3-trifluoro-2-prop-2-ynoxypropyl)acetamide?

The InChIKey is XIHYWHYLOJROCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O4S/c1-4-16-36-24(26(27,28)29)17-30-25(33)18-32(37(3,34)35)21-12-14-31(15-13-21)19(2)22-11-7-9-20-8-5-6-10-23(20)22/h1,5-11,19,21,24H,12-18H2,2-3H3,(H,30,33).

What are the key properties of 2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]-N-(3,3,3-trifluoro-2-prop-2-ynoxypropyl)acetamide?

2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]-N-(3,3,3-trifluoro-2-prop-2-ynoxypropyl)acetamide has a molecular weight of 539.62 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]-N-(3,3,3-trifluoro-2-prop-2-ynoxypropyl)acetamide is sourced from PubChem (CID 168940180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).