4-[7-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]hept-6-enyl]piperazine-1-carbothioic S-acid

C25H29F3N4O3S — CID 90816785

IUPAC4-[7-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]hept-6-enyl]piperazine-1-carbothioic S-acid
SMILESCc1c(C=CCCCCCN2CCN(C(=O)S)CC2)c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H29F3N4O3S/c1-17-20(7-5-3-2-4-6-10-30-11-13-31(14-12-30)24(35)36)23(34)32(22(17)33)19-9-8-18(16-29)21(15-19)25(26,27)28/h5,7-9,15,33-34H,2-4,6,10-14H2,1H3,(H,35,36)
InChIKeyHUEWDCPUQOZSDF-UHFFFAOYSA-N
MW522.59 g/mol
LogP5.33
Rot. Bonds8

About 4-[7-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]hept-6-enyl]piperazine-1-carbothioic S-acid

4-[7-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]hept-6-enyl]piperazine-1-carbothioic S-acid (PubChem CID 90816785) has the molecular formula C25H29F3N4O3S and a molecular weight of 522.59 g/mol. Its IUPAC name is 4-[7-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]hept-6-enyl]piperazine-1-carbothioic S-acid.

Molecular Properties

Compound Name4-[7-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]hept-6-enyl]piperazine-1-carbothioic S-acid
PubChem CID90816785
Molecular FormulaC25H29F3N4O3S
Molecular Weight522.59 g/mol
Exact Mass522.19
IUPAC Name4-[7-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]hept-6-enyl]piperazine-1-carbothioic S-acid
SMILESCc1c(C=CCCCCCN2CCN(C(=O)S)CC2)c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H29F3N4O3S/c1-17-20(7-5-3-2-4-6-10-30-11-13-31(14-12-30)24(35)36)23(34)32(22(17)33)19-9-8-18(16-29)21(15-19)25(26,27)28/h5,7-9,15,33-34H,2-4,6,10-14H2,1H3,(H,35,36)
InChIKeyHUEWDCPUQOZSDF-UHFFFAOYSA-N
XLogP5.33
TPSA92.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[7-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]hept-6-enyl]piperazine-1-carbothioic S-acid?
The IUPAC name of 4-[7-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]hept-6-enyl]piperazine-1-carbothioic S-acid (CID 90816785) is 4-[7-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]hept-6-enyl]piperazine-1-carbothioic S-acid.
What is the SMILES notation for 4-[7-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]hept-6-enyl]piperazine-1-carbothioic S-acid?
The canonical SMILES for 4-[7-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]hept-6-enyl]piperazine-1-carbothioic S-acid is Cc1c(C=CCCCCCN2CCN(C(=O)S)CC2)c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[7-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]hept-6-enyl]piperazine-1-carbothioic S-acid?
The InChIKey is HUEWDCPUQOZSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3S/c1-17-20(7-5-3-2-4-6-10-30-11-13-31(14-12-30)24(35)36)23(34)32(22(17)33)19-9-8-18(16-29)21(15-19)25(26,27)28/h5,7-9,15,33-34H,2-4,6,10-14H2,1H3,(H,35,36).
What are the key properties of 4-[7-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]hept-6-enyl]piperazine-1-carbothioic S-acid?
4-[7-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]hept-6-enyl]piperazine-1-carbothioic S-acid has a molecular weight of 522.59 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]hept-6-enyl]piperazine-1-carbothioic S-acid is sourced from PubChem (CID 90816785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).