4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid

C21H16F4N2O2S — CID 155280047

IUPAC4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(C(F)(F)F)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C21H16F4N2O2S/c22-16-11-18(27-7-1-2-8-27)17(10-15(16)21(23,24)25)26-30-19-9-13(20(28)29)5-6-14(19)12-3-4-12/h1-2,5-12,26H,3-4H2,(H,28,29)
InChIKeyVRHYJANNUGYANU-UHFFFAOYSA-N
MW436.43 g/mol
LogP6.33
Rot. Bonds6

About 4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid

4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid (PubChem CID 155280047) has the molecular formula C21H16F4N2O2S and a molecular weight of 436.43 g/mol. Its IUPAC name is 4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid
PubChem CID155280047
Molecular FormulaC21H16F4N2O2S
Molecular Weight436.43 g/mol
Exact Mass436.09
IUPAC Name4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(C(F)(F)F)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C21H16F4N2O2S/c22-16-11-18(27-7-1-2-8-27)17(10-15(16)21(23,24)25)26-30-19-9-13(20(28)29)5-6-14(19)12-3-4-12/h1-2,5-12,26H,3-4H2,(H,28,29)
InChIKeyVRHYJANNUGYANU-UHFFFAOYSA-N
XLogP6.33
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid?
The IUPAC name of 4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid (CID 155280047) is 4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid is O=C(O)c1ccc(C2CC2)c(SNc2cc(C(F)(F)F)c(F)cc2-n2cccc2)c1.
What is the InChIKey of 4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid?
The InChIKey is VRHYJANNUGYANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O2S/c22-16-11-18(27-7-1-2-8-27)17(10-15(16)21(23,24)25)26-30-19-9-13(20(28)29)5-6-14(19)12-3-4-12/h1-2,5-12,26H,3-4H2,(H,28,29).
What are the key properties of 4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid?
4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid has a molecular weight of 436.43 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid is sourced from PubChem (CID 155280047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).