5-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-(2,6-dimethyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione

C24H27F2NO3 — CID 155592014

IUPAC5-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-(2,6-dimethyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC(C3CCN(C(=O)C(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C24H27F2NO3/c1-4-5-16-10-14(2)21(15(3)11-16)22-19(28)12-18(13-20(22)29)17-6-8-27(9-7-17)24(30)23(25)26/h10-11,17-18,22-23H,6-9,12-13H2,1-3H3
InChIKeyBPWVLUDRJSYAAW-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.81
Rot. Bonds3

About 5-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-(2,6-dimethyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione

5-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-(2,6-dimethyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione (PubChem CID 155592014) has the molecular formula C24H27F2NO3 and a molecular weight of 415.48 g/mol. Its IUPAC name is 5-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-(2,6-dimethyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-(2,6-dimethyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
PubChem CID155592014
Molecular FormulaC24H27F2NO3
Molecular Weight415.48 g/mol
Exact Mass415.20
IUPAC Name5-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-(2,6-dimethyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC(C3CCN(C(=O)C(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C24H27F2NO3/c1-4-5-16-10-14(2)21(15(3)11-16)22-19(28)12-18(13-20(22)29)17-6-8-27(9-7-17)24(30)23(25)26/h10-11,17-18,22-23H,6-9,12-13H2,1-3H3
InChIKeyBPWVLUDRJSYAAW-UHFFFAOYSA-N
XLogP3.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-(2,6-dimethyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-(2,6-dimethyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-(2,6-dimethyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione (CID 155592014) is 5-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-(2,6-dimethyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-(2,6-dimethyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-(2,6-dimethyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione is CC#Cc1cc(C)c(C2C(=O)CC(C3CCN(C(=O)C(F)F)CC3)CC2=O)c(C)c1.
What is the InChIKey of 5-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-(2,6-dimethyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione?
The InChIKey is BPWVLUDRJSYAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO3/c1-4-5-16-10-14(2)21(15(3)11-16)22-19(28)12-18(13-20(22)29)17-6-8-27(9-7-17)24(30)23(25)26/h10-11,17-18,22-23H,6-9,12-13H2,1-3H3.
What are the key properties of 5-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-(2,6-dimethyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione?
5-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-(2,6-dimethyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione has a molecular weight of 415.48 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2-difluoroacetyl)piperidin-4-yl]-2-(2,6-dimethyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 155592014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).