3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C23H20ClF3N2O4 — CID 2100546

IUPAC3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c(C)n1C[C@H]1COc2ccccc2O1
InChIInChI=1S/C23H20ClF3N2O4/c1-13-7-17(19(30)11-28-9-15(23(25,26)27)8-18(24)22(28)31)14(2)29(13)10-16-12-32-20-5-3-4-6-21(20)33-16/h3-9,16H,10-12H2,1-2H3/t16-/m0/s1
InChIKeyGTQIWMCDZCWEBL-INIZCTEOSA-N
MW480.87 g/mol
LogP4.66
Rot. Bonds5

About 3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 2100546) has the molecular formula C23H20ClF3N2O4 and a molecular weight of 480.87 g/mol. Its IUPAC name is 3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID2100546
Molecular FormulaC23H20ClF3N2O4
Molecular Weight480.87 g/mol
Exact Mass480.11
IUPAC Name3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c(C)n1C[C@H]1COc2ccccc2O1
InChIInChI=1S/C23H20ClF3N2O4/c1-13-7-17(19(30)11-28-9-15(23(25,26)27)8-18(24)22(28)31)14(2)29(13)10-16-12-32-20-5-3-4-6-21(20)33-16/h3-9,16H,10-12H2,1-2H3/t16-/m0/s1
InChIKeyGTQIWMCDZCWEBL-INIZCTEOSA-N
XLogP4.66
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.87
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 2100546) is 3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is Cc1cc(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c(C)n1C[C@H]1COc2ccccc2O1.
What is the InChIKey of 3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is GTQIWMCDZCWEBL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20ClF3N2O4/c1-13-7-17(19(30)11-28-9-15(23(25,26)27)8-18(24)22(28)31)14(2)29(13)10-16-12-32-20-5-3-4-6-21(20)33-16/h3-9,16H,10-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 480.87 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 2100546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).