8-(5-chloro-3-fluoro-2-pyridinyl)-2-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione

C27H22ClF4N3O3 — CID 146425518

About 8-(5-chloro-3-fluoro-2-pyridinyl)-2-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione

8-(5-chloro-3-fluoro-2-pyridinyl)-2-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione (PubChem CID 146425518) has the molecular formula C27H22ClF4N3O3 and a molecular weight of 547.94 g/mol. Its IUPAC name is 8-(5-chloro-3-fluoro-2-pyridinyl)-2-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione.

Molecular Properties

• Compound Name: 8-(5-chloro-3-fluoro-2-pyridinyl)-2-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione
• PubChem CID: 146425518
• Molecular Formula: C27H22ClF4N3O3
• Molecular Weight: 547.94 g/mol
• Exact Mass: 547.13
• IUPAC Name: 8-(5-chloro-3-fluoro-2-pyridinyl)-2-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione
• SMILES: O=C1CN(c2ncc(Cl)cc2F)C(=O)C2(CC(OCc3ccccc3)C2)N1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C27H22ClF4N3O3/c28-20-10-22(29)24(33-13-20)34-15-23(36)35(14-17-6-8-19(9-7-17)27(30,31)32)26(25(34)37)11-21(12-26)38-16-18-4-2-1-3-5-18/h1-10,13,21H,11-12,14-16H2
• InChIKey: SSJRBZGTHWENLY-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 62.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.94
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-3-fluoro-2-pyridinyl)-2-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione?

The IUPAC name of 8-(5-chloro-3-fluoro-2-pyridinyl)-2-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione (CID 146425518) is 8-(5-chloro-3-fluoro-2-pyridinyl)-2-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione.

What is the SMILES notation for 8-(5-chloro-3-fluoro-2-pyridinyl)-2-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione?

The canonical SMILES for 8-(5-chloro-3-fluoro-2-pyridinyl)-2-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione is O=C1CN(c2ncc(Cl)cc2F)C(=O)C2(CC(OCc3ccccc3)C2)N1Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 8-(5-chloro-3-fluoro-2-pyridinyl)-2-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione?

The InChIKey is SSJRBZGTHWENLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF4N3O3/c28-20-10-22(29)24(33-13-20)34-15-23(36)35(14-17-6-8-19(9-7-17)27(30,31)32)26(25(34)37)11-21(12-26)38-16-18-4-2-1-3-5-18/h1-10,13,21H,11-12,14-16H2.

What are the key properties of 8-(5-chloro-3-fluoro-2-pyridinyl)-2-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione?

8-(5-chloro-3-fluoro-2-pyridinyl)-2-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione has a molecular weight of 547.94 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-chloro-3-fluoro-2-pyridinyl)-2-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione is sourced from PubChem (CID 146425518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).