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

C21H22F3N3O6S — CID 11620326

IUPAC2-[5-[(3S)-3-methoxycarbonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)c(CC(=O)O)c2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H22F3N3O6S/c1-13-3-5-16(9-14(13)10-19(28)29)34(31,32)26-7-8-27(17(12-26)20(30)33-2)18-6-4-15(11-25-18)21(22,23)24/h3-6,9,11,17H,7-8,10,12H2,1-2H3,(H,28,29)/t17-/m0/s1
InChIKeyZYILSVDMKNYWQC-KRWDZBQOSA-N
MW501.48 g/mol
LogP2.09
Rot. Bonds6

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

2-[5-[(3S)-3-methoxycarbonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (PubChem CID 11620326) has the molecular formula C21H22F3N3O6S and a molecular weight of 501.48 g/mol. Its IUPAC name is 2-[5-[(3S)-3-methoxycarbonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3S)-3-methoxycarbonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
PubChem CID11620326
Molecular FormulaC21H22F3N3O6S
Molecular Weight501.48 g/mol
Exact Mass501.12
IUPAC Name2-[5-[(3S)-3-methoxycarbonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)c(CC(=O)O)c2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H22F3N3O6S/c1-13-3-5-16(9-14(13)10-19(28)29)34(31,32)26-7-8-27(17(12-26)20(30)33-2)18-6-4-15(11-25-18)21(22,23)24/h3-6,9,11,17H,7-8,10,12H2,1-2H3,(H,28,29)/t17-/m0/s1
InChIKeyZYILSVDMKNYWQC-KRWDZBQOSA-N
XLogP2.09
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S)-3-methoxycarbonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The IUPAC name of 2-[5-[(3S)-3-methoxycarbonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (CID 11620326) is 2-[5-[(3S)-3-methoxycarbonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[5-[(3S)-3-methoxycarbonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[5-[(3S)-3-methoxycarbonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is COC(=O)[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-methoxycarbonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The InChIKey is ZYILSVDMKNYWQC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22F3N3O6S/c1-13-3-5-16(9-14(13)10-19(28)29)34(31,32)26-7-8-27(17(12-26)20(30)33-2)18-6-4-15(11-25-18)21(22,23)24/h3-6,9,11,17H,7-8,10,12H2,1-2H3,(H,28,29)/t17-/m0/s1.
What are the key properties of 2-[5-[(3S)-3-methoxycarbonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
2-[5-[(3S)-3-methoxycarbonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid has a molecular weight of 501.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S)-3-methoxycarbonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is sourced from PubChem (CID 11620326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).