N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2,2-difluoroacetamide

C24H27F2NO3 — CID 155592147

IUPACN-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2,2-difluoroacetamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCC(NC(=O)C(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C24H27F2NO3/c1-4-5-16-10-14(2)20(15(3)11-16)21-18(28)12-24(13-19(21)29)8-6-17(7-9-24)27-23(30)22(25)26/h10-11,17,21-22H,6-9,12-13H2,1-3H3,(H,27,30)
InChIKeyCQDCFURLCQCPBJ-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.00
Rot. Bonds3

About N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2,2-difluoroacetamide

N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2,2-difluoroacetamide (PubChem CID 155592147) has the molecular formula C24H27F2NO3 and a molecular weight of 415.48 g/mol. Its IUPAC name is N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2,2-difluoroacetamide
PubChem CID155592147
Molecular FormulaC24H27F2NO3
Molecular Weight415.48 g/mol
Exact Mass415.20
IUPAC NameN-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2,2-difluoroacetamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCC(NC(=O)C(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C24H27F2NO3/c1-4-5-16-10-14(2)20(15(3)11-16)21-18(28)12-24(13-19(21)29)8-6-17(7-9-24)27-23(30)22(25)26/h10-11,17,21-22H,6-9,12-13H2,1-3H3,(H,27,30)
InChIKeyCQDCFURLCQCPBJ-UHFFFAOYSA-N
XLogP4.00
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2,2-difluoroacetamide (CID 155592147) is N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2,2-difluoroacetamide is CC#Cc1cc(C)c(C2C(=O)CC3(CCC(NC(=O)C(F)F)CC3)CC2=O)c(C)c1.
What is the InChIKey of N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2,2-difluoroacetamide?
The InChIKey is CQDCFURLCQCPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO3/c1-4-5-16-10-14(2)20(15(3)11-16)21-18(28)12-24(13-19(21)29)8-6-17(7-9-24)27-23(30)22(25)26/h10-11,17,21-22H,6-9,12-13H2,1-3H3,(H,27,30).
What are the key properties of N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2,2-difluoroacetamide?
N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2,2-difluoroacetamide has a molecular weight of 415.48 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 155592147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).