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

C24H28F9N3O4 — CID 134533686

IUPAC4-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]butanoic acid
SMILESO=C(O)CCCNc1cc(C(F)(F)F)ccc1CN1CCCC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C24H28F9N3O4/c25-22(26,27)16-5-4-15(17(13-16)34-9-1-3-18(37)38)14-36-10-2-6-21(36)7-11-35(12-8-21)20(39)40-19(23(28,29)30)24(31,32)33/h4-5,13,19,34H,1-3,6-12,14H2,(H,37,38)
InChIKeyCXWUETSCVIFPPB-UHFFFAOYSA-N
MW593.49 g/mol
LogP6.04
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]butanoic 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]butanoic acid (PubChem CID 134533686) has the molecular formula C24H28F9N3O4 and a molecular weight of 593.49 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]butanoic 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]butanoic acid
PubChem CID134533686
Molecular FormulaC24H28F9N3O4
Molecular Weight593.49 g/mol
Exact Mass593.19
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]butanoic acid
SMILESO=C(O)CCCNc1cc(C(F)(F)F)ccc1CN1CCCC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C24H28F9N3O4/c25-22(26,27)16-5-4-15(17(13-16)34-9-1-3-18(37)38)14-36-10-2-6-21(36)7-11-35(12-8-21)20(39)40-19(23(28,29)30)24(31,32)33/h4-5,13,19,34H,1-3,6-12,14H2,(H,37,38)
InChIKeyCXWUETSCVIFPPB-UHFFFAOYSA-N
XLogP6.04
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.49
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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]butanoic 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]butanoic 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]butanoic acid (CID 134533686) 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]butanoic 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]butanoic 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]butanoic acid is O=C(O)CCCNc1cc(C(F)(F)F)ccc1CN1CCCC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2.
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]butanoic acid?
The InChIKey is CXWUETSCVIFPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F9N3O4/c25-22(26,27)16-5-4-15(17(13-16)34-9-1-3-18(37)38)14-36-10-2-6-21(36)7-11-35(12-8-21)20(39)40-19(23(28,29)30)24(31,32)33/h4-5,13,19,34H,1-3,6-12,14H2,(H,37,38).
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]butanoic 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]butanoic acid has a molecular weight of 593.49 g/mol, XLogP of 6.04, 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]butanoic acid is sourced from PubChem (CID 134533686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).