9-[2-(2-methoxyphenyl)acetyl]-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide

C25H28F3N3O5 — CID 71679518

IUPAC9-[2-(2-methoxyphenyl)acetyl]-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESCOc1ccccc1CC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(OC(F)(F)F)cc1)CCO2
InChIInChI=1S/C25H28F3N3O5/c1-34-21-5-3-2-4-18(21)16-22(32)30-12-10-24(11-13-30)17-31(14-15-35-24)23(33)29-19-6-8-20(9-7-19)36-25(26,27)28/h2-9H,10-17H2,1H3,(H,29,33)
InChIKeyTYHOSHZJGVKBAJ-UHFFFAOYSA-N
MW507.51 g/mol
LogP4.06
Rot. Bonds5

About 9-[2-(2-methoxyphenyl)acetyl]-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide

9-[2-(2-methoxyphenyl)acetyl]-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (PubChem CID 71679518) has the molecular formula C25H28F3N3O5 and a molecular weight of 507.51 g/mol. Its IUPAC name is 9-[2-(2-methoxyphenyl)acetyl]-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound Name9-[2-(2-methoxyphenyl)acetyl]-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
PubChem CID71679518
Molecular FormulaC25H28F3N3O5
Molecular Weight507.51 g/mol
Exact Mass507.20
IUPAC Name9-[2-(2-methoxyphenyl)acetyl]-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESCOc1ccccc1CC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(OC(F)(F)F)cc1)CCO2
InChIInChI=1S/C25H28F3N3O5/c1-34-21-5-3-2-4-18(21)16-22(32)30-12-10-24(11-13-30)17-31(14-15-35-24)23(33)29-19-6-8-20(9-7-19)36-25(26,27)28/h2-9H,10-17H2,1H3,(H,29,33)
InChIKeyTYHOSHZJGVKBAJ-UHFFFAOYSA-N
XLogP4.06
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-methoxyphenyl)acetyl]-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of 9-[2-(2-methoxyphenyl)acetyl]-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (CID 71679518) is 9-[2-(2-methoxyphenyl)acetyl]-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for 9-[2-(2-methoxyphenyl)acetyl]-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for 9-[2-(2-methoxyphenyl)acetyl]-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is COc1ccccc1CC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(OC(F)(F)F)cc1)CCO2.
What is the InChIKey of 9-[2-(2-methoxyphenyl)acetyl]-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The InChIKey is TYHOSHZJGVKBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O5/c1-34-21-5-3-2-4-18(21)16-22(32)30-12-10-24(11-13-30)17-31(14-15-35-24)23(33)29-19-6-8-20(9-7-19)36-25(26,27)28/h2-9H,10-17H2,1H3,(H,29,33).
What are the key properties of 9-[2-(2-methoxyphenyl)acetyl]-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
9-[2-(2-methoxyphenyl)acetyl]-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide has a molecular weight of 507.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2-methoxyphenyl)acetyl]-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 71679518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).