benzyl 2-oxo-4-phenyl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,8-triazaspiro[4.5]decane-8-carboxylate

C24H25F3N4O4 — CID 139909526

IUPACbenzyl 2-oxo-4-phenyl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,8-triazaspiro[4.5]decane-8-carboxylate
SMILESO=C1CN(c2ccccc2)C2(CCN(C(=O)OCc3ccccc3)CC2CNC(=O)C(F)(F)F)N1
InChIInChI=1S/C24H25F3N4O4/c25-24(26,27)21(33)28-13-18-14-30(22(34)35-16-17-7-3-1-4-8-17)12-11-23(18)29-20(32)15-31(23)19-9-5-2-6-10-19/h1-10,18H,11-16H2,(H,28,33)(H,29,32)
InChIKeyTYONBFJINLTTDL-UHFFFAOYSA-N
MW490.48 g/mol
LogP2.66
Rot. Bonds5

About benzyl 2-oxo-4-phenyl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,8-triazaspiro[4.5]decane-8-carboxylate

benzyl 2-oxo-4-phenyl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 139909526) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is benzyl 2-oxo-4-phenyl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 2-oxo-4-phenyl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID139909526
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Namebenzyl 2-oxo-4-phenyl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,8-triazaspiro[4.5]decane-8-carboxylate
SMILESO=C1CN(c2ccccc2)C2(CCN(C(=O)OCc3ccccc3)CC2CNC(=O)C(F)(F)F)N1
InChIInChI=1S/C24H25F3N4O4/c25-24(26,27)21(33)28-13-18-14-30(22(34)35-16-17-7-3-1-4-8-17)12-11-23(18)29-20(32)15-31(23)19-9-5-2-6-10-19/h1-10,18H,11-16H2,(H,28,33)(H,29,32)
InChIKeyTYONBFJINLTTDL-UHFFFAOYSA-N
XLogP2.66
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxo-4-phenyl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of benzyl 2-oxo-4-phenyl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,8-triazaspiro[4.5]decane-8-carboxylate (CID 139909526) is benzyl 2-oxo-4-phenyl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for benzyl 2-oxo-4-phenyl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for benzyl 2-oxo-4-phenyl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,8-triazaspiro[4.5]decane-8-carboxylate is O=C1CN(c2ccccc2)C2(CCN(C(=O)OCc3ccccc3)CC2CNC(=O)C(F)(F)F)N1.
What is the InChIKey of benzyl 2-oxo-4-phenyl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is TYONBFJINLTTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c25-24(26,27)21(33)28-13-18-14-30(22(34)35-16-17-7-3-1-4-8-17)12-11-23(18)29-20(32)15-31(23)19-9-5-2-6-10-19/h1-10,18H,11-16H2,(H,28,33)(H,29,32).
What are the key properties of benzyl 2-oxo-4-phenyl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,8-triazaspiro[4.5]decane-8-carboxylate?
benzyl 2-oxo-4-phenyl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 490.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxo-4-phenyl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 139909526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).