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

C25H27F9N2O5 — CID 134536241

IUPAC1-[[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2Cc2ccc(C(F)(F)F)cc2OCC2(C(=O)O)CC2)CC1
InChIInChI=1S/C25H27F9N2O5/c26-23(27,28)16-3-2-15(17(12-16)40-14-21(5-6-21)19(37)38)13-36-9-1-4-22(36)7-10-35(11-8-22)20(39)41-18(24(29,30)31)25(32,33)34/h2-3,12,18H,1,4-11,13-14H2,(H,37,38)
InChIKeyUWCXJWITGRBMJU-UHFFFAOYSA-N
MW606.48 g/mol
LogP6.01
Rot. Bonds7

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]methyl]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]methyl]cyclopropane-1-carboxylic acid (PubChem CID 134536241) has the molecular formula C25H27F9N2O5 and a molecular weight of 606.48 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]methyl]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]methyl]cyclopropane-1-carboxylic acid
PubChem CID134536241
Molecular FormulaC25H27F9N2O5
Molecular Weight606.48 g/mol
Exact Mass606.18
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]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2Cc2ccc(C(F)(F)F)cc2OCC2(C(=O)O)CC2)CC1
InChIInChI=1S/C25H27F9N2O5/c26-23(27,28)16-3-2-15(17(12-16)40-14-21(5-6-21)19(37)38)13-36-9-1-4-22(36)7-10-35(11-8-22)20(39)41-18(24(29,30)31)25(32,33)34/h2-3,12,18H,1,4-11,13-14H2,(H,37,38)
InChIKeyUWCXJWITGRBMJU-UHFFFAOYSA-N
XLogP6.01
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.48
LogP ≤ 56.01
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]methyl]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]methyl]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]methyl]cyclopropane-1-carboxylic acid (CID 134536241) 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]methyl]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]methyl]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]methyl]cyclopropane-1-carboxylic acid is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2Cc2ccc(C(F)(F)F)cc2OCC2(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]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is UWCXJWITGRBMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F9N2O5/c26-23(27,28)16-3-2-15(17(12-16)40-14-21(5-6-21)19(37)38)13-36-9-1-4-22(36)7-10-35(11-8-22)20(39)41-18(24(29,30)31)25(32,33)34/h2-3,12,18H,1,4-11,13-14H2,(H,37,38).
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]methyl]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]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 606.48 g/mol, XLogP of 6.01, 7 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]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134536241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).