4-[3-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]prop-2-enyl]piperazine-1-carbothioic S-acid

C21H21F3N4O3S — CID 90726683

IUPAC4-[3-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]prop-2-enyl]piperazine-1-carbothioic S-acid
SMILESCc1c(C=CCN2CCN(C(=O)S)CC2)c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C21H21F3N4O3S/c1-13-16(3-2-6-26-7-9-27(10-8-26)20(31)32)19(30)28(18(13)29)15-5-4-14(12-25)17(11-15)21(22,23)24/h2-5,11,29-30H,6-10H2,1H3,(H,31,32)
InChIKeyCVMRQBJTTWQQHX-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.77
Rot. Bonds4

About 4-[3-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]prop-2-enyl]piperazine-1-carbothioic S-acid

4-[3-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]prop-2-enyl]piperazine-1-carbothioic S-acid (PubChem CID 90726683) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is 4-[3-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]prop-2-enyl]piperazine-1-carbothioic S-acid.

Molecular Properties

Compound Name4-[3-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]prop-2-enyl]piperazine-1-carbothioic S-acid
PubChem CID90726683
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC Name4-[3-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]prop-2-enyl]piperazine-1-carbothioic S-acid
SMILESCc1c(C=CCN2CCN(C(=O)S)CC2)c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C21H21F3N4O3S/c1-13-16(3-2-6-26-7-9-27(10-8-26)20(31)32)19(30)28(18(13)29)15-5-4-14(12-25)17(11-15)21(22,23)24/h2-5,11,29-30H,6-10H2,1H3,(H,31,32)
InChIKeyCVMRQBJTTWQQHX-UHFFFAOYSA-N
XLogP3.77
TPSA92.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]prop-2-enyl]piperazine-1-carbothioic S-acid?
The IUPAC name of 4-[3-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]prop-2-enyl]piperazine-1-carbothioic S-acid (CID 90726683) is 4-[3-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]prop-2-enyl]piperazine-1-carbothioic S-acid.
What is the SMILES notation for 4-[3-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]prop-2-enyl]piperazine-1-carbothioic S-acid?
The canonical SMILES for 4-[3-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]prop-2-enyl]piperazine-1-carbothioic S-acid is Cc1c(C=CCN2CCN(C(=O)S)CC2)c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[3-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]prop-2-enyl]piperazine-1-carbothioic S-acid?
The InChIKey is CVMRQBJTTWQQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c1-13-16(3-2-6-26-7-9-27(10-8-26)20(31)32)19(30)28(18(13)29)15-5-4-14(12-25)17(11-15)21(22,23)24/h2-5,11,29-30H,6-10H2,1H3,(H,31,32).
What are the key properties of 4-[3-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]prop-2-enyl]piperazine-1-carbothioic S-acid?
4-[3-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]prop-2-enyl]piperazine-1-carbothioic S-acid has a molecular weight of 466.49 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]prop-2-enyl]piperazine-1-carbothioic S-acid is sourced from PubChem (CID 90726683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).