9-[2-[2-[2-[3-(2-chloro-2,2-difluoroacetyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3-methyl-5-prop-1-ynylphenyl]ethyl]-6-methyl-4-prop-1-ynylphenyl]-3-(2,2,3,3-tetrafluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione

C47H47ClF6N2O6 — CID 139425299

IUPAC9-[2-[2-[2-[3-(2-chloro-2,2-difluoroacetyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3-methyl-5-prop-1-ynylphenyl]ethyl]-6-methyl-4-prop-1-ynylphenyl]-3-(2,2,3,3-tetrafluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(F)(F)Cl)CC3)CC2=O)c(CCc2cc(C#CC)cc(C)c2C2C(=O)CC3(CCN(C(=O)C(F)(F)C(F)F)CC3)CC2=O)c1
InChIInChI=1S/C47H47ClF6N2O6/c1-5-7-29-19-27(3)37(39-33(57)23-44(24-34(39)58)11-15-55(16-12-44)42(61)46(51,52)41(49)50)31(21-29)9-10-32-22-30(8-6-2)20-28(4)38(32)40-35(59)25-45(26-36(40)60)13-17-56(18-14-45)43(62)47(48,53)54/h19-22,39-41H,9-18,23-26H2,1-4H3
InChIKeyWBFGJBMZDBARDJ-UHFFFAOYSA-N
MW885.34 g/mol
LogP7.81
Rot. Bonds8

About 9-[2-[2-[2-[3-(2-chloro-2,2-difluoroacetyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3-methyl-5-prop-1-ynylphenyl]ethyl]-6-methyl-4-prop-1-ynylphenyl]-3-(2,2,3,3-tetrafluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione

9-[2-[2-[2-[3-(2-chloro-2,2-difluoroacetyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3-methyl-5-prop-1-ynylphenyl]ethyl]-6-methyl-4-prop-1-ynylphenyl]-3-(2,2,3,3-tetrafluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139425299) has the molecular formula C47H47ClF6N2O6 and a molecular weight of 885.34 g/mol. Its IUPAC name is 9-[2-[2-[2-[3-(2-chloro-2,2-difluoroacetyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3-methyl-5-prop-1-ynylphenyl]ethyl]-6-methyl-4-prop-1-ynylphenyl]-3-(2,2,3,3-tetrafluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-[2-[2-[2-[3-(2-chloro-2,2-difluoroacetyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3-methyl-5-prop-1-ynylphenyl]ethyl]-6-methyl-4-prop-1-ynylphenyl]-3-(2,2,3,3-tetrafluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139425299
Molecular FormulaC47H47ClF6N2O6
Molecular Weight885.34 g/mol
Exact Mass884.30
IUPAC Name9-[2-[2-[2-[3-(2-chloro-2,2-difluoroacetyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3-methyl-5-prop-1-ynylphenyl]ethyl]-6-methyl-4-prop-1-ynylphenyl]-3-(2,2,3,3-tetrafluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(F)(F)Cl)CC3)CC2=O)c(CCc2cc(C#CC)cc(C)c2C2C(=O)CC3(CCN(C(=O)C(F)(F)C(F)F)CC3)CC2=O)c1
InChIInChI=1S/C47H47ClF6N2O6/c1-5-7-29-19-27(3)37(39-33(57)23-44(24-34(39)58)11-15-55(16-12-44)42(61)46(51,52)41(49)50)31(21-29)9-10-32-22-30(8-6-2)20-28(4)38(32)40-35(59)25-45(26-36(40)60)13-17-56(18-14-45)43(62)47(48,53)54/h19-22,39-41H,9-18,23-26H2,1-4H3
InChIKeyWBFGJBMZDBARDJ-UHFFFAOYSA-N
XLogP7.81
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.34
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-[2-[3-(2-chloro-2,2-difluoroacetyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3-methyl-5-prop-1-ynylphenyl]ethyl]-6-methyl-4-prop-1-ynylphenyl]-3-(2,2,3,3-tetrafluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-[2-[2-[2-[3-(2-chloro-2,2-difluoroacetyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3-methyl-5-prop-1-ynylphenyl]ethyl]-6-methyl-4-prop-1-ynylphenyl]-3-(2,2,3,3-tetrafluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 139425299) is 9-[2-[2-[2-[3-(2-chloro-2,2-difluoroacetyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3-methyl-5-prop-1-ynylphenyl]ethyl]-6-methyl-4-prop-1-ynylphenyl]-3-(2,2,3,3-tetrafluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-[2-[2-[2-[3-(2-chloro-2,2-difluoroacetyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3-methyl-5-prop-1-ynylphenyl]ethyl]-6-methyl-4-prop-1-ynylphenyl]-3-(2,2,3,3-tetrafluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-[2-[2-[2-[3-(2-chloro-2,2-difluoroacetyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3-methyl-5-prop-1-ynylphenyl]ethyl]-6-methyl-4-prop-1-ynylphenyl]-3-(2,2,3,3-tetrafluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(F)(F)Cl)CC3)CC2=O)c(CCc2cc(C#CC)cc(C)c2C2C(=O)CC3(CCN(C(=O)C(F)(F)C(F)F)CC3)CC2=O)c1.
What is the InChIKey of 9-[2-[2-[2-[3-(2-chloro-2,2-difluoroacetyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3-methyl-5-prop-1-ynylphenyl]ethyl]-6-methyl-4-prop-1-ynylphenyl]-3-(2,2,3,3-tetrafluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is WBFGJBMZDBARDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47ClF6N2O6/c1-5-7-29-19-27(3)37(39-33(57)23-44(24-34(39)58)11-15-55(16-12-44)42(61)46(51,52)41(49)50)31(21-29)9-10-32-22-30(8-6-2)20-28(4)38(32)40-35(59)25-45(26-36(40)60)13-17-56(18-14-45)43(62)47(48,53)54/h19-22,39-41H,9-18,23-26H2,1-4H3.
What are the key properties of 9-[2-[2-[2-[3-(2-chloro-2,2-difluoroacetyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3-methyl-5-prop-1-ynylphenyl]ethyl]-6-methyl-4-prop-1-ynylphenyl]-3-(2,2,3,3-tetrafluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-[2-[2-[2-[3-(2-chloro-2,2-difluoroacetyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3-methyl-5-prop-1-ynylphenyl]ethyl]-6-methyl-4-prop-1-ynylphenyl]-3-(2,2,3,3-tetrafluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 885.34 g/mol, XLogP of 7.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-[2-[3-(2-chloro-2,2-difluoroacetyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3-methyl-5-prop-1-ynylphenyl]ethyl]-6-methyl-4-prop-1-ynylphenyl]-3-(2,2,3,3-tetrafluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139425299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).