(4R)-2-(2-methoxyethyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

C24H25F3N2O3 — CID 39353553

About (4R)-2-(2-methoxyethyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

(4R)-2-(2-methoxyethyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 39353553) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is (4R)-2-(2-methoxyethyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-2-(2-methoxyethyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
• PubChem CID: 39353553
• Molecular Formula: C24H25F3N2O3
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.18
• IUPAC Name: (4R)-2-(2-methoxyethyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
• SMILES: COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C12CCCC2
• InChI: InChI=1S/C24H25F3N2O3/c1-32-14-13-29-22(31)19-10-3-2-9-18(19)20(23(29)11-4-5-12-23)21(30)28-17-8-6-7-16(15-17)24(25,26)27/h2-3,6-10,15,20H,4-5,11-14H2,1H3,(H,28,30)/t20-/m0/s1
• InChIKey: RSXUWSWPXIWUGS-FQEVSTJZSA-N
• XLogP: 4.84
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(2-methoxyethyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?

The IUPAC name of (4R)-2-(2-methoxyethyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 39353553) is (4R)-2-(2-methoxyethyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

What is the SMILES notation for (4R)-2-(2-methoxyethyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?

The canonical SMILES for (4R)-2-(2-methoxyethyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C12CCCC2.

What is the InChIKey of (4R)-2-(2-methoxyethyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?

The InChIKey is RSXUWSWPXIWUGS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-32-14-13-29-22(31)19-10-3-2-9-18(19)20(23(29)11-4-5-12-23)21(30)28-17-8-6-7-16(15-17)24(25,26)27/h2-3,6-10,15,20H,4-5,11-14H2,1H3,(H,28,30)/t20-/m0/s1.

What are the key properties of (4R)-2-(2-methoxyethyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?

(4R)-2-(2-methoxyethyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 446.47 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-(2-methoxyethyl)-1-oxo-N-[3-(trifluoromethyl)phenyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 39353553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).