N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid

C28H28ClF3N4O4 — CID 46939578

About N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46939578) has the molecular formula C28H28ClF3N4O4 and a molecular weight of 577.00 g/mol. Its IUPAC name is N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 46939578
• Molecular Formula: C28H28ClF3N4O4
• Molecular Weight: 577.00 g/mol
• Exact Mass: 576.18
• IUPAC Name: N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Cl)c1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H27ClN4O2.C2HF3O2/c27-22-6-3-7-23(17-22)31-18-29-25(33)26(31)10-13-30(14-11-26)15-12-28-24(32)21-9-8-19-4-1-2-5-20(19)16-21;3-2(4,5)1(6)7/h1-9,16-17H,10-15,18H2,(H,28,32)(H,29,33);(H,6,7)
• InChIKey: FHQXTKMMACPXRS-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.00
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 46939578) is N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Cl)c1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is FHQXTKMMACPXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2.C2HF3O2/c27-22-6-3-7-23(17-22)31-18-29-25(33)26(31)10-13-30(14-11-26)15-12-28-24(32)21-9-8-19-4-1-2-5-20(19)16-21;3-2(4,5)1(6)7/h1-9,16-17H,10-15,18H2,(H,28,32)(H,29,33);(H,6,7).

What are the key properties of N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 577.00 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46939578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).