2-[5-[(3S)-3-(methoxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

C21H24F3N3O5S — CID 11605524

IUPAC2-[5-[(3S)-3-(methoxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCOC[C@@H]1CN(S(=O)(=O)c2ccc(C)c(CC(=O)O)c2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H24F3N3O5S/c1-14-3-5-18(9-15(14)10-20(28)29)33(30,31)26-7-8-27(17(12-26)13-32-2)19-6-4-16(11-25-19)21(22,23)24/h3-6,9,11,17H,7-8,10,12-13H2,1-2H3,(H,28,29)/t17-/m0/s1
InChIKeyWPGJYPVNGKVJOF-KRWDZBQOSA-N
MW487.50 g/mol
LogP2.56
Rot. Bonds7

About 2-[5-[(3S)-3-(methoxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

2-[5-[(3S)-3-(methoxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (PubChem CID 11605524) has the molecular formula C21H24F3N3O5S and a molecular weight of 487.50 g/mol. Its IUPAC name is 2-[5-[(3S)-3-(methoxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3S)-3-(methoxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
PubChem CID11605524
Molecular FormulaC21H24F3N3O5S
Molecular Weight487.50 g/mol
Exact Mass487.14
IUPAC Name2-[5-[(3S)-3-(methoxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCOC[C@@H]1CN(S(=O)(=O)c2ccc(C)c(CC(=O)O)c2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H24F3N3O5S/c1-14-3-5-18(9-15(14)10-20(28)29)33(30,31)26-7-8-27(17(12-26)13-32-2)19-6-4-16(11-25-19)21(22,23)24/h3-6,9,11,17H,7-8,10,12-13H2,1-2H3,(H,28,29)/t17-/m0/s1
InChIKeyWPGJYPVNGKVJOF-KRWDZBQOSA-N
XLogP2.56
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S)-3-(methoxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The IUPAC name of 2-[5-[(3S)-3-(methoxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (CID 11605524) is 2-[5-[(3S)-3-(methoxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[5-[(3S)-3-(methoxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[5-[(3S)-3-(methoxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is COC[C@@H]1CN(S(=O)(=O)c2ccc(C)c(CC(=O)O)c2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[5-[(3S)-3-(methoxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The InChIKey is WPGJYPVNGKVJOF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24F3N3O5S/c1-14-3-5-18(9-15(14)10-20(28)29)33(30,31)26-7-8-27(17(12-26)13-32-2)19-6-4-16(11-25-19)21(22,23)24/h3-6,9,11,17H,7-8,10,12-13H2,1-2H3,(H,28,29)/t17-/m0/s1.
What are the key properties of 2-[5-[(3S)-3-(methoxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
2-[5-[(3S)-3-(methoxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid has a molecular weight of 487.50 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S)-3-(methoxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is sourced from PubChem (CID 11605524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).