methyl 2-[[4-[4-phenyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate

C21H20F3NO4S — CID 18379556

IUPACmethyl 2-[[4-[4-phenyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H20F3NO4S/c1-29-20(26)14-30(27,28)25-11-9-15(10-12-25)17-7-8-18(16-5-3-2-4-6-16)19(13-17)21(22,23)24/h2-9,13H,10-12,14H2,1H3
InChIKeyCXMWZLRRELTEGW-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.96
Rot. Bonds5

About methyl 2-[[4-[4-phenyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate

methyl 2-[[4-[4-phenyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate (PubChem CID 18379556) has the molecular formula C21H20F3NO4S and a molecular weight of 439.46 g/mol. Its IUPAC name is methyl 2-[[4-[4-phenyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-phenyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
PubChem CID18379556
Molecular FormulaC21H20F3NO4S
Molecular Weight439.46 g/mol
Exact Mass439.11
IUPAC Namemethyl 2-[[4-[4-phenyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H20F3NO4S/c1-29-20(26)14-30(27,28)25-11-9-15(10-12-25)17-7-8-18(16-5-3-2-4-6-16)19(13-17)21(22,23)24/h2-9,13H,10-12,14H2,1H3
InChIKeyCXMWZLRRELTEGW-UHFFFAOYSA-N
XLogP3.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-phenyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The IUPAC name of methyl 2-[[4-[4-phenyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate (CID 18379556) is methyl 2-[[4-[4-phenyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate.
What is the SMILES notation for methyl 2-[[4-[4-phenyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The canonical SMILES for methyl 2-[[4-[4-phenyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate is COC(=O)CS(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)c(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl 2-[[4-[4-phenyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The InChIKey is CXMWZLRRELTEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4S/c1-29-20(26)14-30(27,28)25-11-9-15(10-12-25)17-7-8-18(16-5-3-2-4-6-16)19(13-17)21(22,23)24/h2-9,13H,10-12,14H2,1H3.
What are the key properties of methyl 2-[[4-[4-phenyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
methyl 2-[[4-[4-phenyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate has a molecular weight of 439.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-phenyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate is sourced from PubChem (CID 18379556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).