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

C24H25F9N2O5 — CID 134522806

IUPAC1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]cyclopropane-1-carboxylic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2Cc2ccc(C(F)(F)F)cc2OC2(C(=O)O)CC2)CC1
InChIInChI=1S/C24H25F9N2O5/c25-22(26,27)15-3-2-14(16(12-15)40-21(5-6-21)18(36)37)13-35-9-1-4-20(35)7-10-34(11-8-20)19(38)39-17(23(28,29)30)24(31,32)33/h2-3,12,17H,1,4-11,13H2,(H,36,37)
InChIKeyLJEXBOYPRVBVHG-UHFFFAOYSA-N
MW592.46 g/mol
LogP5.76
Rot. Bonds6

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

1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]cyclopropane-1-carboxylic acid (PubChem CID 134522806) has the molecular formula C24H25F9N2O5 and a molecular weight of 592.46 g/mol. Its IUPAC name is 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]cyclopropane-1-carboxylic acid
PubChem CID134522806
Molecular FormulaC24H25F9N2O5
Molecular Weight592.46 g/mol
Exact Mass592.16
IUPAC Name1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]cyclopropane-1-carboxylic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2Cc2ccc(C(F)(F)F)cc2OC2(C(=O)O)CC2)CC1
InChIInChI=1S/C24H25F9N2O5/c25-22(26,27)15-3-2-14(16(12-15)40-21(5-6-21)18(36)37)13-35-9-1-4-20(35)7-10-34(11-8-20)19(38)39-17(23(28,29)30)24(31,32)33/h2-3,12,17H,1,4-11,13H2,(H,36,37)
InChIKeyLJEXBOYPRVBVHG-UHFFFAOYSA-N
XLogP5.76
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.46
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]cyclopropane-1-carboxylic acid (CID 134522806) is 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]cyclopropane-1-carboxylic acid is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2Cc2ccc(C(F)(F)F)cc2OC2(C(=O)O)CC2)CC1.
What is the InChIKey of 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]cyclopropane-1-carboxylic acid?
The InChIKey is LJEXBOYPRVBVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F9N2O5/c25-22(26,27)15-3-2-14(16(12-15)40-21(5-6-21)18(36)37)13-35-9-1-4-20(35)7-10-34(11-8-20)19(38)39-17(23(28,29)30)24(31,32)33/h2-3,12,17H,1,4-11,13H2,(H,36,37).
What are the key properties of 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]cyclopropane-1-carboxylic acid?
1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]cyclopropane-1-carboxylic acid has a molecular weight of 592.46 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134522806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).