4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid

C31H37Cl2FN2O3 — CID 71202647

About 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid

4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (PubChem CID 71202647) has the molecular formula C31H37Cl2FN2O3 and a molecular weight of 575.55 g/mol. Its IUPAC name is 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
• PubChem CID: 71202647
• Molecular Formula: C31H37Cl2FN2O3
• Molecular Weight: 575.55 g/mol
• Exact Mass: 574.22
• IUPAC Name: 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-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(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)F)CC2
• InChI: InChI=1S/C31H37Cl2FN2O3/c1-29(2,3)13-12-25(19-6-8-20(9-7-19)28(38)39)36-27(37)26(21-16-23(32)18-24(33)17-21)35-31(36)14-10-22(11-15-31)30(4,5)34/h6-9,16-18,22,25H,10-15H2,1-5H3,(H,38,39)/t22?,25-,31?/m1/s1
• InChIKey: JTFCNPRBCMLFLI-ZBYWYFIHSA-N
• XLogP: 8.53
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.55
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

The IUPAC name of 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (CID 71202647) is 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-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-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

The canonical SMILES for 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-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(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)F)CC2.

What is the InChIKey of 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

The InChIKey is JTFCNPRBCMLFLI-ZBYWYFIHSA-N. The full InChI is InChI=1S/C31H37Cl2FN2O3/c1-29(2,3)13-12-25(19-6-8-20(9-7-19)28(38)39)36-27(37)26(21-16-23(32)18-24(33)17-21)35-31(36)14-10-22(11-15-31)30(4,5)34/h6-9,16-18,22,25H,10-15H2,1-5H3,(H,38,39)/t22?,25-,31?/m1/s1.

What are the key properties of 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?

4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid has a molecular weight of 575.55 g/mol, XLogP of 8.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is sourced from PubChem (CID 71202647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).