2-[2-methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetic acid

C20H19F3N2O4S — CID 53414231

IUPAC2-[2-methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CC=C(c3ccc(C(F)(F)F)cn3)CC2)cc1CC(=O)O
InChIInChI=1S/C20H19F3N2O4S/c1-13-2-4-17(10-15(13)11-19(26)27)30(28,29)25-8-6-14(7-9-25)18-5-3-16(12-24-18)20(21,22)23/h2-6,10,12H,7-9,11H2,1H3,(H,26,27)
InChIKeyWPOUYDOTAIGNRI-UHFFFAOYSA-N
MW440.44 g/mol
LogP3.51
Rot. Bonds5

About 2-[2-methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetic acid

2-[2-methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetic acid (PubChem CID 53414231) has the molecular formula C20H19F3N2O4S and a molecular weight of 440.44 g/mol. Its IUPAC name is 2-[2-methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetic acid
PubChem CID53414231
Molecular FormulaC20H19F3N2O4S
Molecular Weight440.44 g/mol
Exact Mass440.10
IUPAC Name2-[2-methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CC=C(c3ccc(C(F)(F)F)cn3)CC2)cc1CC(=O)O
InChIInChI=1S/C20H19F3N2O4S/c1-13-2-4-17(10-15(13)11-19(26)27)30(28,29)25-8-6-14(7-9-25)18-5-3-16(12-24-18)20(21,22)23/h2-6,10,12H,7-9,11H2,1H3,(H,26,27)
InChIKeyWPOUYDOTAIGNRI-UHFFFAOYSA-N
XLogP3.51
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetic acid?
The IUPAC name of 2-[2-methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetic acid (CID 53414231) is 2-[2-methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetic acid is Cc1ccc(S(=O)(=O)N2CC=C(c3ccc(C(F)(F)F)cn3)CC2)cc1CC(=O)O.
What is the InChIKey of 2-[2-methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetic acid?
The InChIKey is WPOUYDOTAIGNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4S/c1-13-2-4-17(10-15(13)11-19(26)27)30(28,29)25-8-6-14(7-9-25)18-5-3-16(12-24-18)20(21,22)23/h2-6,10,12H,7-9,11H2,1H3,(H,26,27).
What are the key properties of 2-[2-methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetic acid?
2-[2-methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetic acid has a molecular weight of 440.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetic acid is sourced from PubChem (CID 53414231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).