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

C32H47F3N4O3 — CID 71202086

IUPAC4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(N2CCN(CC(F)(F)F)CC2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C32H47F3N4O3/c1-29(2,3)14-13-25(22-7-9-23(10-8-22)28(41)42)39-27(40)26(38-19-17-37(18-20-38)21-32(33,34)35)36-31(39)15-11-24(12-16-31)30(4,5)6/h7-10,24-25H,11-21H2,1-6H3,(H,41,42)/t24?,25-,31?/m1/s1
InChIKeyZDUXEDRLDBJRCF-JXZUBROBSA-N
MW592.75 g/mol
LogP6.61
Rot. Bonds6

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

4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (PubChem CID 71202086) has the molecular formula C32H47F3N4O3 and a molecular weight of 592.75 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
PubChem CID71202086
Molecular FormulaC32H47F3N4O3
Molecular Weight592.75 g/mol
Exact Mass592.36
IUPAC Name4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(N2CCN(CC(F)(F)F)CC2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C32H47F3N4O3/c1-29(2,3)14-13-25(22-7-9-23(10-8-22)28(41)42)39-27(40)26(38-19-17-37(18-20-38)21-32(33,34)35)36-31(39)15-11-24(12-16-31)30(4,5)6/h7-10,24-25H,11-21H2,1-6H3,(H,41,42)/t24?,25-,31?/m1/s1
InChIKeyZDUXEDRLDBJRCF-JXZUBROBSA-N
XLogP6.61
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.75
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[[2-Butyl-4-oxo-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]phenyl]benzoic acid
CID 44341713
2-[4-[(2-Butyl-8-methyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid
CID 44342002
2-[4-[(2-Butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 19422628
2-[4-[(2-Butyl-4-cyclopentyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 19422632
2-[4-[(2-Butyl-4-cyclopropyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 19422637
2-[4-[(2-Butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 19422639
2-[4-[(2-Butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 19422648
2-[4-[[2-Butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 19422653
4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid
CID 58352779
4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid
CID 58353428
4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid
CID 58353693
4-[[8-Tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid
CID 58353697

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-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-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (CID 71202086) is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-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-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-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-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-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(N2CCN(CC(F)(F)F)CC2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?
The InChIKey is ZDUXEDRLDBJRCF-JXZUBROBSA-N. The full InChI is InChI=1S/C32H47F3N4O3/c1-29(2,3)14-13-25(22-7-9-23(10-8-22)28(41)42)39-27(40)26(38-19-17-37(18-20-38)21-32(33,34)35)36-31(39)15-11-24(12-16-31)30(4,5)6/h7-10,24-25H,11-21H2,1-6H3,(H,41,42)/t24?,25-,31?/m1/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?
4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid has a molecular weight of 592.75 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is sourced from PubChem (CID 71202086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).