pyrrolidin-1-yl-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]methanone

C19H17F3N4OS — CID 9363077

IUPACpyrrolidin-1-yl-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]methanone
SMILESO=C(c1cc(-c2csc(Nc3ccccc3C(F)(F)F)n2)c[nH]1)N1CCCC1
InChIInChI=1S/C19H17F3N4OS/c20-19(21,22)13-5-1-2-6-14(13)24-18-25-16(11-28-18)12-9-15(23-10-12)17(27)26-7-3-4-8-26/h1-2,5-6,9-11,23H,3-4,7-8H2,(H,24,25)
InChIKeyXNVJXDUNUUEWDH-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.14
Rot. Bonds4

About pyrrolidin-1-yl-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]methanone

pyrrolidin-1-yl-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]methanone (PubChem CID 9363077) has the molecular formula C19H17F3N4OS and a molecular weight of 406.43 g/mol. Its IUPAC name is pyrrolidin-1-yl-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]methanone
PubChem CID9363077
Molecular FormulaC19H17F3N4OS
Molecular Weight406.43 g/mol
Exact Mass406.11
IUPAC Namepyrrolidin-1-yl-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]methanone
SMILESO=C(c1cc(-c2csc(Nc3ccccc3C(F)(F)F)n2)c[nH]1)N1CCCC1
InChIInChI=1S/C19H17F3N4OS/c20-19(21,22)13-5-1-2-6-14(13)24-18-25-16(11-28-18)12-9-15(23-10-12)17(27)26-7-3-4-8-26/h1-2,5-6,9-11,23H,3-4,7-8H2,(H,24,25)
InChIKeyXNVJXDUNUUEWDH-UHFFFAOYSA-N
XLogP5.14
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]methanone (CID 9363077) is pyrrolidin-1-yl-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]methanone is O=C(c1cc(-c2csc(Nc3ccccc3C(F)(F)F)n2)c[nH]1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]methanone?
The InChIKey is XNVJXDUNUUEWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS/c20-19(21,22)13-5-1-2-6-14(13)24-18-25-16(11-28-18)12-9-15(23-10-12)17(27)26-7-3-4-8-26/h1-2,5-6,9-11,23H,3-4,7-8H2,(H,24,25).
What are the key properties of pyrrolidin-1-yl-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]methanone?
pyrrolidin-1-yl-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]methanone has a molecular weight of 406.43 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[4-[2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1H-pyrrol-2-yl]methanone is sourced from PubChem (CID 9363077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).