4-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide

C25H27F3N2O2 — CID 108807138

About 4-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide

4-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide (PubChem CID 108807138) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 4-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide.

Molecular Properties

• Compound Name: 4-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
• PubChem CID: 108807138
• Molecular Formula: C25H27F3N2O2
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.20
• IUPAC Name: 4-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
• SMILES: O=C(CCC(=O)c1ccc2c(c1)CCCC2)Nc1cc(C(F)(F)F)ccc1N1CCCC1
• InChI: InChI=1S/C25H27F3N2O2/c26-25(27,28)20-9-10-22(30-13-3-4-14-30)21(16-20)29-24(32)12-11-23(31)19-8-7-17-5-1-2-6-18(17)15-19/h7-10,15-16H,1-6,11-14H2,(H,29,32)
• InChIKey: NZHQZQHCXQYDSE-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.50
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?

The IUPAC name of 4-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide (CID 108807138) is 4-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide.

What is the SMILES notation for 4-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?

The canonical SMILES for 4-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide is O=C(CCC(=O)c1ccc2c(c1)CCCC2)Nc1cc(C(F)(F)F)ccc1N1CCCC1.

What is the InChIKey of 4-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?

The InChIKey is NZHQZQHCXQYDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O2/c26-25(27,28)20-9-10-22(30-13-3-4-14-30)21(16-20)29-24(32)12-11-23(31)19-8-7-17-5-1-2-6-18(17)15-19/h7-10,15-16H,1-6,11-14H2,(H,29,32).

What are the key properties of 4-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?

4-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide has a molecular weight of 444.50 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide is sourced from PubChem (CID 108807138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).