4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid

C32H40ClFN2O3 — CID 58353518

About 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid

4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (PubChem CID 58353518) has the molecular formula C32H40ClFN2O3 and a molecular weight of 555.13 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
• PubChem CID: 58353518
• Molecular Formula: C32H40ClFN2O3
• Molecular Weight: 555.13 g/mol
• Exact Mass: 554.27
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
• SMILES: CC(C)(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(F)c(Cl)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C32H40ClFN2O3/c1-30(2,3)16-15-26(20-7-9-21(10-8-20)29(38)39)36-28(37)27(22-11-12-25(34)24(33)19-22)35-32(36)17-13-23(14-18-32)31(4,5)6/h7-12,19,23,26H,13-18H2,1-6H3,(H,38,39)/t23?,26-,32?/m1/s1
• InChIKey: WDNHIVUHLZGPNB-LOBGPBDSSA-N
• XLogP: 8.31
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.13
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (CID 58353518) is 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.

What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is CC(C)(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(F)c(Cl)c2)=NC12CCC(C(C)(C)C)CC2.

What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

The InChIKey is WDNHIVUHLZGPNB-LOBGPBDSSA-N. The full InChI is InChI=1S/C32H40ClFN2O3/c1-30(2,3)16-15-26(20-7-9-21(10-8-20)29(38)39)36-28(37)27(22-11-12-25(34)24(33)19-22)35-32(36)17-13-23(14-18-32)31(4,5)6/h7-12,19,23,26H,13-18H2,1-6H3,(H,38,39)/t23?,26-,32?/m1/s1.

What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid has a molecular weight of 555.13 g/mol, XLogP of 8.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is sourced from PubChem (CID 58353518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).