N-[4-(1,3-thiazol-2-yl)phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C16H14F3N3O2S — CID 110289999

IUPACN-[4-(1,3-thiazol-2-yl)phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2nccs2)cc1)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C16H14F3N3O2S/c17-16(18,19)15(24)22-8-1-2-12(22)13(23)21-11-5-3-10(4-6-11)14-20-7-9-25-14/h3-7,9,12H,1-2,8H2,(H,21,23)
InChIKeyBAPILPQZOHVQTM-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.30
Rot. Bonds3

About N-[4-(1,3-thiazol-2-yl)phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

N-[4-(1,3-thiazol-2-yl)phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 110289999) has the molecular formula C16H14F3N3O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is N-[4-(1,3-thiazol-2-yl)phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-thiazol-2-yl)phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID110289999
Molecular FormulaC16H14F3N3O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC NameN-[4-(1,3-thiazol-2-yl)phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2nccs2)cc1)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C16H14F3N3O2S/c17-16(18,19)15(24)22-8-1-2-12(22)13(23)21-11-5-3-10(4-6-11)14-20-7-9-25-14/h3-7,9,12H,1-2,8H2,(H,21,23)
InChIKeyBAPILPQZOHVQTM-UHFFFAOYSA-N
XLogP3.30
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-thiazol-2-yl)phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[4-(1,3-thiazol-2-yl)phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 110289999) is N-[4-(1,3-thiazol-2-yl)phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-(1,3-thiazol-2-yl)phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-(1,3-thiazol-2-yl)phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2nccs2)cc1)C1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of N-[4-(1,3-thiazol-2-yl)phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is BAPILPQZOHVQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S/c17-16(18,19)15(24)22-8-1-2-12(22)13(23)21-11-5-3-10(4-6-11)14-20-7-9-25-14/h3-7,9,12H,1-2,8H2,(H,21,23).
What are the key properties of N-[4-(1,3-thiazol-2-yl)phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
N-[4-(1,3-thiazol-2-yl)phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 369.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-thiazol-2-yl)phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110289999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).