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

C22H24F9N3O4 — CID 134524041

IUPAC2-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]acetic acid
SMILESO=C(O)CNc1cc(C(F)(F)F)ccc1CN1CCCC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C22H24F9N3O4/c23-20(24,25)14-3-2-13(15(10-14)32-11-16(35)36)12-34-7-1-4-19(34)5-8-33(9-6-19)18(37)38-17(21(26,27)28)22(29,30)31/h2-3,10,17,32H,1,4-9,11-12H2,(H,35,36)
InChIKeyNIXRBPCPIUVHQR-UHFFFAOYSA-N
MW565.43 g/mol
LogP5.26
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)anilino]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)anilino]acetic acid (PubChem CID 134524041) has the molecular formula C22H24F9N3O4 and a molecular weight of 565.43 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)anilino]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)anilino]acetic acid
PubChem CID134524041
Molecular FormulaC22H24F9N3O4
Molecular Weight565.43 g/mol
Exact Mass565.16
IUPAC Name2-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]acetic acid
SMILESO=C(O)CNc1cc(C(F)(F)F)ccc1CN1CCCC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C22H24F9N3O4/c23-20(24,25)14-3-2-13(15(10-14)32-11-16(35)36)12-34-7-1-4-19(34)5-8-33(9-6-19)18(37)38-17(21(26,27)28)22(29,30)31/h2-3,10,17,32H,1,4-9,11-12H2,(H,35,36)
InChIKeyNIXRBPCPIUVHQR-UHFFFAOYSA-N
XLogP5.26
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.43
LogP ≤ 55.26
H-Bond Donors ≤ 52
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)anilino]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)anilino]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)anilino]acetic acid (CID 134524041) is 2-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)anilino]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)anilino]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)anilino]acetic acid is O=C(O)CNc1cc(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)anilino]acetic acid?
The InChIKey is NIXRBPCPIUVHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F9N3O4/c23-20(24,25)14-3-2-13(15(10-14)32-11-16(35)36)12-34-7-1-4-19(34)5-8-33(9-6-19)18(37)38-17(21(26,27)28)22(29,30)31/h2-3,10,17,32H,1,4-9,11-12H2,(H,35,36).
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)anilino]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)anilino]acetic acid has a molecular weight of 565.43 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 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)anilino]acetic acid is sourced from PubChem (CID 134524041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).