4-[8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C28H25ClF3N3O4 — CID 86766064

About 4-[8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 86766064) has the molecular formula C28H25ClF3N3O4 and a molecular weight of 559.97 g/mol. Its IUPAC name is 4-[8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• PubChem CID: 86766064
• Molecular Formula: C28H25ClF3N3O4
• Molecular Weight: 559.97 g/mol
• Exact Mass: 559.15
• IUPAC Name: 4-[8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• SMILES: Cc1cc(-c2ccc(C(F)(F)F)nc2)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1Cl
• InChI: InChI=1S/C28H25ClF3N3O4/c1-17-12-22(19-4-7-24(33-14-19)28(30,31)32)20(13-23(17)29)15-34-10-8-27(9-11-34)16-35(26(38)39-27)21-5-2-18(3-6-21)25(36)37/h2-7,12-14H,8-11,15-16H2,1H3,(H,36,37)
• InChIKey: BZCPGJIAGXBLMC-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.97
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The IUPAC name of 4-[8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 86766064) is 4-[8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

What is the SMILES notation for 4-[8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The canonical SMILES for 4-[8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is Cc1cc(-c2ccc(C(F)(F)F)nc2)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1Cl.

What is the InChIKey of 4-[8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The InChIKey is BZCPGJIAGXBLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N3O4/c1-17-12-22(19-4-7-24(33-14-19)28(30,31)32)20(13-23(17)29)15-34-10-8-27(9-11-34)16-35(26(38)39-27)21-5-2-18(3-6-21)25(36)37/h2-7,12-14H,8-11,15-16H2,1H3,(H,36,37).

What are the key properties of 4-[8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

4-[8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 559.97 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 86766064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).