N-[2-amino-4-(trifluoromethoxy)phenyl]-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide

C22H22F3N3O4 — CID 59455397

IUPACN-[2-amino-4-(trifluoromethoxy)phenyl]-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide
SMILESNc1cc(OC(F)(F)F)ccc1NC(=O)C1CCC2(CC1)CN(c1ccccc1)C(=O)O2
InChIInChI=1S/C22H22F3N3O4/c23-22(24,25)31-16-6-7-18(17(26)12-16)27-19(29)14-8-10-21(11-9-14)13-28(20(30)32-21)15-4-2-1-3-5-15/h1-7,12,14H,8-11,13,26H2,(H,27,29)
InChIKeyDSTDYWBHAOYDQW-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.69
Rot. Bonds4

About N-[2-amino-4-(trifluoromethoxy)phenyl]-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide

N-[2-amino-4-(trifluoromethoxy)phenyl]-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide (PubChem CID 59455397) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is N-[2-amino-4-(trifluoromethoxy)phenyl]-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[2-amino-4-(trifluoromethoxy)phenyl]-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide
PubChem CID59455397
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC NameN-[2-amino-4-(trifluoromethoxy)phenyl]-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide
SMILESNc1cc(OC(F)(F)F)ccc1NC(=O)C1CCC2(CC1)CN(c1ccccc1)C(=O)O2
InChIInChI=1S/C22H22F3N3O4/c23-22(24,25)31-16-6-7-18(17(26)12-16)27-19(29)14-8-10-21(11-9-14)13-28(20(30)32-21)15-4-2-1-3-5-15/h1-7,12,14H,8-11,13,26H2,(H,27,29)
InChIKeyDSTDYWBHAOYDQW-UHFFFAOYSA-N
XLogP4.69
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(trifluoromethoxy)phenyl]-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[2-amino-4-(trifluoromethoxy)phenyl]-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide (CID 59455397) is N-[2-amino-4-(trifluoromethoxy)phenyl]-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[2-amino-4-(trifluoromethoxy)phenyl]-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[2-amino-4-(trifluoromethoxy)phenyl]-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide is Nc1cc(OC(F)(F)F)ccc1NC(=O)C1CCC2(CC1)CN(c1ccccc1)C(=O)O2.
What is the InChIKey of N-[2-amino-4-(trifluoromethoxy)phenyl]-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide?
The InChIKey is DSTDYWBHAOYDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c23-22(24,25)31-16-6-7-18(17(26)12-16)27-19(29)14-8-10-21(11-9-14)13-28(20(30)32-21)15-4-2-1-3-5-15/h1-7,12,14H,8-11,13,26H2,(H,27,29).
What are the key properties of N-[2-amino-4-(trifluoromethoxy)phenyl]-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide?
N-[2-amino-4-(trifluoromethoxy)phenyl]-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide has a molecular weight of 449.43 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-(trifluoromethoxy)phenyl]-2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 59455397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).