dimethyl 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanedioate

C27H25F6N3O6 — CID 87855059

IUPACdimethyl 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)N1CN(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1=O
InChIInChI=1S/C27H25F6N3O6/c1-41-22(38)20(23(39)42-2)35-15-36(19-6-4-3-5-7-19)25(24(35)40)8-10-34(11-9-25)21(37)16-12-17(26(28,29)30)14-18(13-16)27(31,32)33/h3-7,12-14,20H,8-11,15H2,1-2H3
InChIKeyMWFBRUHVRQMTNR-UHFFFAOYSA-N
MW601.50 g/mol
LogP3.72
Rot. Bonds5

About dimethyl 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanedioate

dimethyl 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanedioate (PubChem CID 87855059) has the molecular formula C27H25F6N3O6 and a molecular weight of 601.50 g/mol. Its IUPAC name is dimethyl 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanedioate
PubChem CID87855059
Molecular FormulaC27H25F6N3O6
Molecular Weight601.50 g/mol
Exact Mass601.16
IUPAC Namedimethyl 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)N1CN(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1=O
InChIInChI=1S/C27H25F6N3O6/c1-41-22(38)20(23(39)42-2)35-15-36(19-6-4-3-5-7-19)25(24(35)40)8-10-34(11-9-25)21(37)16-12-17(26(28,29)30)14-18(13-16)27(31,32)33/h3-7,12-14,20H,8-11,15H2,1-2H3
InChIKeyMWFBRUHVRQMTNR-UHFFFAOYSA-N
XLogP3.72
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanedioate (CID 87855059) is dimethyl 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanedioate is COC(=O)C(C(=O)OC)N1CN(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1=O.
What is the InChIKey of dimethyl 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanedioate?
The InChIKey is MWFBRUHVRQMTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N3O6/c1-41-22(38)20(23(39)42-2)35-15-36(19-6-4-3-5-7-19)25(24(35)40)8-10-34(11-9-25)21(37)16-12-17(26(28,29)30)14-18(13-16)27(31,32)33/h3-7,12-14,20H,8-11,15H2,1-2H3.
What are the key properties of dimethyl 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanedioate?
dimethyl 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanedioate has a molecular weight of 601.50 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]propanedioate is sourced from PubChem (CID 87855059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).