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

C22H22F3NO4S — CID 18379594

IUPACmethyl 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CC=C(c2ccc(-c3cccc(C(F)(F)F)c3)c(C)c2)CC1
InChIInChI=1S/C22H22F3NO4S/c1-15-12-17(6-7-20(15)18-4-3-5-19(13-18)22(23,24)25)16-8-10-26(11-9-16)31(28,29)14-21(27)30-2/h3-8,12-13H,9-11,14H2,1-2H3
InChIKeyNJLYMCJOCCXEPS-UHFFFAOYSA-N
MW453.48 g/mol
LogP4.27
Rot. Bonds5

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

methyl 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate (PubChem CID 18379594) has the molecular formula C22H22F3NO4S and a molecular weight of 453.48 g/mol. Its IUPAC name is methyl 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
PubChem CID18379594
Molecular FormulaC22H22F3NO4S
Molecular Weight453.48 g/mol
Exact Mass453.12
IUPAC Namemethyl 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CC=C(c2ccc(-c3cccc(C(F)(F)F)c3)c(C)c2)CC1
InChIInChI=1S/C22H22F3NO4S/c1-15-12-17(6-7-20(15)18-4-3-5-19(13-18)22(23,24)25)16-8-10-26(11-9-16)31(28,29)14-21(27)30-2/h3-8,12-13H,9-11,14H2,1-2H3
InChIKeyNJLYMCJOCCXEPS-UHFFFAOYSA-N
XLogP4.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The IUPAC name of methyl 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate (CID 18379594) is methyl 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate.
What is the SMILES notation for methyl 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The canonical SMILES for methyl 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate is COC(=O)CS(=O)(=O)N1CC=C(c2ccc(-c3cccc(C(F)(F)F)c3)c(C)c2)CC1.
What is the InChIKey of methyl 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The InChIKey is NJLYMCJOCCXEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4S/c1-15-12-17(6-7-20(15)18-4-3-5-19(13-18)22(23,24)25)16-8-10-26(11-9-16)31(28,29)14-21(27)30-2/h3-8,12-13H,9-11,14H2,1-2H3.
What are the key properties of methyl 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
methyl 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate has a molecular weight of 453.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate is sourced from PubChem (CID 18379594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).