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

C21H20F3NO4S — CID 141009833

IUPAC2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
SMILESCc1cc(C2=CCN(S(=O)(=O)CC(=O)O)CC2)ccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3NO4S/c1-14-11-16(15-7-9-25(10-8-15)30(28,29)13-20(26)27)5-6-19(14)17-3-2-4-18(12-17)21(22,23)24/h2-7,11-12H,8-10,13H2,1H3,(H,26,27)
InChIKeySZJSGTPWKMKOFU-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.18
Rot. Bonds5

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

2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid (PubChem CID 141009833) has the molecular formula C21H20F3NO4S and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
PubChem CID141009833
Molecular FormulaC21H20F3NO4S
Molecular Weight439.46 g/mol
Exact Mass439.11
IUPAC Name2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
SMILESCc1cc(C2=CCN(S(=O)(=O)CC(=O)O)CC2)ccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3NO4S/c1-14-11-16(15-7-9-25(10-8-15)30(28,29)13-20(26)27)5-6-19(14)17-3-2-4-18(12-17)21(22,23)24/h2-7,11-12H,8-10,13H2,1H3,(H,26,27)
InChIKeySZJSGTPWKMKOFU-UHFFFAOYSA-N
XLogP4.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid?
The IUPAC name of 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid (CID 141009833) is 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid.
What is the SMILES notation for 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid?
The canonical SMILES for 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid is Cc1cc(C2=CCN(S(=O)(=O)CC(=O)O)CC2)ccc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid?
The InChIKey is SZJSGTPWKMKOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4S/c1-14-11-16(15-7-9-25(10-8-15)30(28,29)13-20(26)27)5-6-19(14)17-3-2-4-18(12-17)21(22,23)24/h2-7,11-12H,8-10,13H2,1H3,(H,26,27).
What are the key properties of 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid?
2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid has a molecular weight of 439.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid is sourced from PubChem (CID 141009833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).