1-[[4-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid

C24H27F7N2O5 — CID 134536242

IUPAC1-[[4-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2Cc2cc(F)ccc2OCC2(C(=O)O)CC2)CC1
InChIInChI=1S/C24H27F7N2O5/c25-16-2-3-17(37-14-21(5-6-21)19(34)35)15(12-16)13-33-9-1-4-22(33)7-10-32(11-8-22)20(36)38-18(23(26,27)28)24(29,30)31/h2-3,12,18H,1,4-11,13-14H2,(H,34,35)
InChIKeyDANFIUBTNUGSDH-UHFFFAOYSA-N
MW556.48 g/mol
LogP5.13
Rot. Bonds7

About 1-[[4-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid

1-[[4-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 134536242) has the molecular formula C24H27F7N2O5 and a molecular weight of 556.48 g/mol. Its IUPAC name is 1-[[4-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
PubChem CID134536242
Molecular FormulaC24H27F7N2O5
Molecular Weight556.48 g/mol
Exact Mass556.18
IUPAC Name1-[[4-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2Cc2cc(F)ccc2OCC2(C(=O)O)CC2)CC1
InChIInChI=1S/C24H27F7N2O5/c25-16-2-3-17(37-14-21(5-6-21)19(34)35)15(12-16)13-33-9-1-4-22(33)7-10-32(11-8-22)20(36)38-18(23(26,27)28)24(29,30)31/h2-3,12,18H,1,4-11,13-14H2,(H,34,35)
InChIKeyDANFIUBTNUGSDH-UHFFFAOYSA-N
XLogP5.13
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.48
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[4-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid (CID 134536242) is 1-[[4-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2Cc2cc(F)ccc2OCC2(C(=O)O)CC2)CC1.
What is the InChIKey of 1-[[4-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is DANFIUBTNUGSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F7N2O5/c25-16-2-3-17(37-14-21(5-6-21)19(34)35)15(12-16)13-33-9-1-4-22(33)7-10-32(11-8-22)20(36)38-18(23(26,27)28)24(29,30)31/h2-3,12,18H,1,4-11,13-14H2,(H,34,35).
What are the key properties of 1-[[4-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
1-[[4-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 556.48 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134536242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).