1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-chloro-5-(2-formyloxyethylamino)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C22H26ClF6N3O4 — CID 155613711

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-chloro-5-(2-formyloxyethylamino)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=COCCNc1cc(Cl)cc(CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c1
InChIInChI=1S/C22H26ClF6N3O4/c23-16-10-15(11-17(12-16)30-5-9-35-14-33)13-32-6-1-2-20(32)3-7-31(8-4-20)19(34)36-18(21(24,25)26)22(27,28)29/h10-12,14,18,30H,1-9,13H2
InChIKeyNMEFXDIAHMRSIQ-UHFFFAOYSA-N
MW545.91 g/mol
LogP4.99
Rot. Bonds8

About 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-chloro-5-(2-formyloxyethylamino)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-chloro-5-(2-formyloxyethylamino)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 155613711) has the molecular formula C22H26ClF6N3O4 and a molecular weight of 545.91 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-chloro-5-(2-formyloxyethylamino)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-chloro-5-(2-formyloxyethylamino)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID155613711
Molecular FormulaC22H26ClF6N3O4
Molecular Weight545.91 g/mol
Exact Mass545.15
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-chloro-5-(2-formyloxyethylamino)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=COCCNc1cc(Cl)cc(CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c1
InChIInChI=1S/C22H26ClF6N3O4/c23-16-10-15(11-17(12-16)30-5-9-35-14-33)13-32-6-1-2-20(32)3-7-31(8-4-20)19(34)36-18(21(24,25)26)22(27,28)29/h10-12,14,18,30H,1-9,13H2
InChIKeyNMEFXDIAHMRSIQ-UHFFFAOYSA-N
XLogP4.99
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.91
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-chloro-5-(2-formyloxyethylamino)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-chloro-5-(2-formyloxyethylamino)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-chloro-5-(2-formyloxyethylamino)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 155613711) is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-chloro-5-(2-formyloxyethylamino)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-chloro-5-(2-formyloxyethylamino)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-chloro-5-(2-formyloxyethylamino)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is O=COCCNc1cc(Cl)cc(CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-chloro-5-(2-formyloxyethylamino)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is NMEFXDIAHMRSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF6N3O4/c23-16-10-15(11-17(12-16)30-5-9-35-14-33)13-32-6-1-2-20(32)3-7-31(8-4-20)19(34)36-18(21(24,25)26)22(27,28)29/h10-12,14,18,30H,1-9,13H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-chloro-5-(2-formyloxyethylamino)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-chloro-5-(2-formyloxyethylamino)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 545.91 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-chloro-5-(2-formyloxyethylamino)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 155613711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).