4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]-2,2-dimethylbutanoic acid

C26H32F9N3O4 — CID 134521861

IUPAC4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNc1cc(C(F)(F)F)ccc1CN1CCCC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C(=O)O
InChIInChI=1S/C26H32F9N3O4/c1-22(2,20(39)40)7-10-36-18-14-17(24(27,28)29)5-4-16(18)15-38-11-3-6-23(38)8-12-37(13-9-23)21(41)42-19(25(30,31)32)26(33,34)35/h4-5,14,19,36H,3,6-13,15H2,1-2H3,(H,39,40)
InChIKeyQLSHJJRNRSLRFV-UHFFFAOYSA-N
MW621.54 g/mol
LogP6.68
Rot. Bonds8

About 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]-2,2-dimethylbutanoic acid

4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]-2,2-dimethylbutanoic acid (PubChem CID 134521861) has the molecular formula C26H32F9N3O4 and a molecular weight of 621.54 g/mol. Its IUPAC name is 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]-2,2-dimethylbutanoic acid
PubChem CID134521861
Molecular FormulaC26H32F9N3O4
Molecular Weight621.54 g/mol
Exact Mass621.22
IUPAC Name4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNc1cc(C(F)(F)F)ccc1CN1CCCC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C(=O)O
InChIInChI=1S/C26H32F9N3O4/c1-22(2,20(39)40)7-10-36-18-14-17(24(27,28)29)5-4-16(18)15-38-11-3-6-23(38)8-12-37(13-9-23)21(41)42-19(25(30,31)32)26(33,34)35/h4-5,14,19,36H,3,6-13,15H2,1-2H3,(H,39,40)
InChIKeyQLSHJJRNRSLRFV-UHFFFAOYSA-N
XLogP6.68
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.54
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]-2,2-dimethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]-2,2-dimethylbutanoic acid (CID 134521861) is 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]-2,2-dimethylbutanoic acid is CC(C)(CCNc1cc(C(F)(F)F)ccc1CN1CCCC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C(=O)O.
What is the InChIKey of 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]-2,2-dimethylbutanoic acid?
The InChIKey is QLSHJJRNRSLRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F9N3O4/c1-22(2,20(39)40)7-10-36-18-14-17(24(27,28)29)5-4-16(18)15-38-11-3-6-23(38)8-12-37(13-9-23)21(41)42-19(25(30,31)32)26(33,34)35/h4-5,14,19,36H,3,6-13,15H2,1-2H3,(H,39,40).
What are the key properties of 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]-2,2-dimethylbutanoic acid?
4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]-2,2-dimethylbutanoic acid has a molecular weight of 621.54 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 134521861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).