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

C22H23F9N2O5 — CID 134522181

IUPAC2-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1cc(C(F)(F)F)ccc1CN1CCCC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C22H23F9N2O5/c23-20(24,25)14-3-2-13(15(10-14)37-12-16(34)35)11-33-7-1-4-19(33)5-8-32(9-6-19)18(36)38-17(21(26,27)28)22(29,30)31/h2-3,10,17H,1,4-9,11-12H2,(H,34,35)
InChIKeyLMKCZFZHUCIRSZ-UHFFFAOYSA-N
MW566.42 g/mol
LogP5.23
Rot. Bonds6

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

2-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 134522181) has the molecular formula C22H23F9N2O5 and a molecular weight of 566.42 g/mol. Its IUPAC name is 2-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]acetic acid
PubChem CID134522181
Molecular FormulaC22H23F9N2O5
Molecular Weight566.42 g/mol
Exact Mass566.15
IUPAC Name2-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1cc(C(F)(F)F)ccc1CN1CCCC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C22H23F9N2O5/c23-20(24,25)14-3-2-13(15(10-14)37-12-16(34)35)11-33-7-1-4-19(33)5-8-32(9-6-19)18(36)38-17(21(26,27)28)22(29,30)31/h2-3,10,17H,1,4-9,11-12H2,(H,34,35)
InChIKeyLMKCZFZHUCIRSZ-UHFFFAOYSA-N
XLogP5.23
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.42
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]acetic acid (CID 134522181) is 2-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]acetic acid is O=C(O)COc1cc(C(F)(F)F)ccc1CN1CCCC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2.
What is the InChIKey of 2-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is LMKCZFZHUCIRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F9N2O5/c23-20(24,25)14-3-2-13(15(10-14)37-12-16(34)35)11-33-7-1-4-19(33)5-8-32(9-6-19)18(36)38-17(21(26,27)28)22(29,30)31/h2-3,10,17H,1,4-9,11-12H2,(H,34,35).
What are the key properties of 2-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]acetic acid?
2-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 566.42 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 134522181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).