4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid

C28H32ClFN2O3 — CID 58353618

IUPAC4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid
SMILESCC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2cc(F)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C28H32ClFN2O3/c1-5-23(17-6-8-18(9-7-17)26(34)35)32-25(33)24(19-14-21(29)16-22(30)15-19)31-28(32)12-10-20(11-13-28)27(2,3)4/h6-9,14-16,20,23H,5,10-13H2,1-4H3,(H,34,35)/t20?,23-,28?/m1/s1
InChIKeySGEWKQQPXJUQGC-BPNDJBKRSA-N
MW499.03 g/mol
LogP6.89
Rot. Bonds5

About 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid

4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid (PubChem CID 58353618) has the molecular formula C28H32ClFN2O3 and a molecular weight of 499.03 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid
PubChem CID58353618
Molecular FormulaC28H32ClFN2O3
Molecular Weight499.03 g/mol
Exact Mass498.21
IUPAC Name4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid
SMILESCC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2cc(F)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C28H32ClFN2O3/c1-5-23(17-6-8-18(9-7-17)26(34)35)32-25(33)24(19-14-21(29)16-22(30)15-19)31-28(32)12-10-20(11-13-28)27(2,3)4/h6-9,14-16,20,23H,5,10-13H2,1-4H3,(H,34,35)/t20?,23-,28?/m1/s1
InChIKeySGEWKQQPXJUQGC-BPNDJBKRSA-N
XLogP6.89
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid (CID 58353618) is 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid is CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2cc(F)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid?
The InChIKey is SGEWKQQPXJUQGC-BPNDJBKRSA-N. The full InChI is InChI=1S/C28H32ClFN2O3/c1-5-23(17-6-8-18(9-7-17)26(34)35)32-25(33)24(19-14-21(29)16-22(30)15-19)31-28(32)12-10-20(11-13-28)27(2,3)4/h6-9,14-16,20,23H,5,10-13H2,1-4H3,(H,34,35)/t20?,23-,28?/m1/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid?
4-[(1R)-1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid has a molecular weight of 499.03 g/mol, XLogP of 6.89, 5 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-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid is sourced from PubChem (CID 58353618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).