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

C26H30F9N3O5 — CID 154825666

IUPAC4-[5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-(trifluoromethyl)phenyl]-2-methylmorpholine-2-carboxylic acid
SMILESCC1(C(=O)O)CN(c2cc(CN3CCC4(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)C3)ccc2C(F)(F)F)CCO1
InChIInChI=1S/C26H30F9N3O5/c1-22(20(39)40)14-38(10-11-42-22)18-12-16(2-3-17(18)24(27,28)29)13-36-7-4-23(15-36)5-8-37(9-6-23)21(41)43-19(25(30,31)32)26(33,34)35/h2-3,12,19H,4-11,13-15H2,1H3,(H,39,40)
InChIKeyBCPGQFCLZWAUAU-UHFFFAOYSA-N
MW635.52 g/mol
LogP5.30
Rot. Bonds5

About 4-[5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-(trifluoromethyl)phenyl]-2-methylmorpholine-2-carboxylic acid

4-[5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-(trifluoromethyl)phenyl]-2-methylmorpholine-2-carboxylic acid (PubChem CID 154825666) has the molecular formula C26H30F9N3O5 and a molecular weight of 635.52 g/mol. Its IUPAC name is 4-[5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-(trifluoromethyl)phenyl]-2-methylmorpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-(trifluoromethyl)phenyl]-2-methylmorpholine-2-carboxylic acid
PubChem CID154825666
Molecular FormulaC26H30F9N3O5
Molecular Weight635.52 g/mol
Exact Mass635.20
IUPAC Name4-[5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-(trifluoromethyl)phenyl]-2-methylmorpholine-2-carboxylic acid
SMILESCC1(C(=O)O)CN(c2cc(CN3CCC4(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)C3)ccc2C(F)(F)F)CCO1
InChIInChI=1S/C26H30F9N3O5/c1-22(20(39)40)14-38(10-11-42-22)18-12-16(2-3-17(18)24(27,28)29)13-36-7-4-23(15-36)5-8-37(9-6-23)21(41)43-19(25(30,31)32)26(33,34)35/h2-3,12,19H,4-11,13-15H2,1H3,(H,39,40)
InChIKeyBCPGQFCLZWAUAU-UHFFFAOYSA-N
XLogP5.30
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.52
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-(trifluoromethyl)phenyl]-2-methylmorpholine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-(trifluoromethyl)phenyl]-2-methylmorpholine-2-carboxylic acid?
The IUPAC name of 4-[5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-(trifluoromethyl)phenyl]-2-methylmorpholine-2-carboxylic acid (CID 154825666) is 4-[5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-(trifluoromethyl)phenyl]-2-methylmorpholine-2-carboxylic acid.
What is the SMILES notation for 4-[5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-(trifluoromethyl)phenyl]-2-methylmorpholine-2-carboxylic acid?
The canonical SMILES for 4-[5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-(trifluoromethyl)phenyl]-2-methylmorpholine-2-carboxylic acid is CC1(C(=O)O)CN(c2cc(CN3CCC4(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)C3)ccc2C(F)(F)F)CCO1.
What is the InChIKey of 4-[5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-(trifluoromethyl)phenyl]-2-methylmorpholine-2-carboxylic acid?
The InChIKey is BCPGQFCLZWAUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F9N3O5/c1-22(20(39)40)14-38(10-11-42-22)18-12-16(2-3-17(18)24(27,28)29)13-36-7-4-23(15-36)5-8-37(9-6-23)21(41)43-19(25(30,31)32)26(33,34)35/h2-3,12,19H,4-11,13-15H2,1H3,(H,39,40).
What are the key properties of 4-[5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-(trifluoromethyl)phenyl]-2-methylmorpholine-2-carboxylic acid?
4-[5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-(trifluoromethyl)phenyl]-2-methylmorpholine-2-carboxylic acid has a molecular weight of 635.52 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-(trifluoromethyl)phenyl]-2-methylmorpholine-2-carboxylic acid is sourced from PubChem (CID 154825666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).