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

C22H26ClF6N3O4 — CID 134536337

IUPAC3-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid
SMILESO=C(O)CCNc1cc(Cl)cc(CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c1
InChIInChI=1S/C22H26ClF6N3O4/c23-15-10-14(11-16(12-15)30-6-2-17(33)34)13-32-7-1-3-20(32)4-8-31(9-5-20)19(35)36-18(21(24,25)26)22(27,28)29/h10-12,18,30H,1-9,13H2,(H,33,34)
InChIKeyLKZYHIGWIAEDLV-UHFFFAOYSA-N
MW545.91 g/mol
LogP5.29
Rot. Bonds7

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

3-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid (PubChem CID 134536337) has the molecular formula C22H26ClF6N3O4 and a molecular weight of 545.91 g/mol. Its IUPAC name is 3-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid
PubChem CID134536337
Molecular FormulaC22H26ClF6N3O4
Molecular Weight545.91 g/mol
Exact Mass545.15
IUPAC Name3-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid
SMILESO=C(O)CCNc1cc(Cl)cc(CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c1
InChIInChI=1S/C22H26ClF6N3O4/c23-15-10-14(11-16(12-15)30-6-2-17(33)34)13-32-7-1-3-20(32)4-8-31(9-5-20)19(35)36-18(21(24,25)26)22(27,28)29/h10-12,18,30H,1-9,13H2,(H,33,34)
InChIKeyLKZYHIGWIAEDLV-UHFFFAOYSA-N
XLogP5.29
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.91
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid?
The IUPAC name of 3-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid (CID 134536337) is 3-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid?
The canonical SMILES for 3-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid is O=C(O)CCNc1cc(Cl)cc(CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c1.
What is the InChIKey of 3-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid?
The InChIKey is LKZYHIGWIAEDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF6N3O4/c23-15-10-14(11-16(12-15)30-6-2-17(33)34)13-32-7-1-3-20(32)4-8-31(9-5-20)19(35)36-18(21(24,25)26)22(27,28)29/h10-12,18,30H,1-9,13H2,(H,33,34).
What are the key properties of 3-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid?
3-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid has a molecular weight of 545.91 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid is sourced from PubChem (CID 134536337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).