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

C29H29F4N3O4 — CID 50902618

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

N-[2-[4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 50902618) has the molecular formula C29H29F4N3O4 and a molecular weight of 559.56 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 50902618
• Molecular Formula: C29H29F4N3O4
• Molecular Weight: 559.56 g/mol
• Exact Mass: 559.21
• IUPAC Name: N-[2-[4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCCN1CCC2(CC1)C(=O)NCC2c1ccc(F)cc1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H28FN3O2.C2HF3O2/c28-23-9-7-20(8-10-23)24-18-30-26(33)27(24)11-14-31(15-12-27)16-13-29-25(32)22-6-5-19-3-1-2-4-21(19)17-22;3-2(4,5)1(6)7/h1-10,17,24H,11-16,18H2,(H,29,32)(H,30,33);(H,6,7)
• InChIKey: TXHADEOPUJCKDQ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.56
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 50902618) is N-[2-[4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[2-[4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCN1CCC2(CC1)C(=O)NCC2c1ccc(F)cc1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.

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

The InChIKey is TXHADEOPUJCKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2.C2HF3O2/c28-23-9-7-20(8-10-23)24-18-30-26(33)27(24)11-14-31(15-12-27)16-13-29-25(32)22-6-5-19-3-1-2-4-21(19)17-22;3-2(4,5)1(6)7/h1-10,17,24H,11-16,18H2,(H,29,32)(H,30,33);(H,6,7).

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

N-[2-[4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 559.56 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 50902618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).