1-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

C18H15F3N4OS — CID 166271591

IUPAC1-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESOC1(c2cccc(C(F)(F)F)c2)CCN(c2ccnc(-c3nccs3)n2)C1
InChIInChI=1S/C18H15F3N4OS/c19-18(20,21)13-3-1-2-12(10-13)17(26)5-8-25(11-17)14-4-6-22-15(24-14)16-23-7-9-27-16/h1-4,6-7,9-10,26H,5,8,11H2
InChIKeyXZPFMCIXHKEZEH-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.72
Rot. Bonds3

About 1-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

1-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 166271591) has the molecular formula C18H15F3N4OS and a molecular weight of 392.41 g/mol. Its IUPAC name is 1-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
PubChem CID166271591
Molecular FormulaC18H15F3N4OS
Molecular Weight392.41 g/mol
Exact Mass392.09
IUPAC Name1-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESOC1(c2cccc(C(F)(F)F)c2)CCN(c2ccnc(-c3nccs3)n2)C1
InChIInChI=1S/C18H15F3N4OS/c19-18(20,21)13-3-1-2-12(10-13)17(26)5-8-25(11-17)14-4-6-22-15(24-14)16-23-7-9-27-16/h1-4,6-7,9-10,26H,5,8,11H2
InChIKeyXZPFMCIXHKEZEH-UHFFFAOYSA-N
XLogP3.72
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 166271591) is 1-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is OC1(c2cccc(C(F)(F)F)c2)CCN(c2ccnc(-c3nccs3)n2)C1.
What is the InChIKey of 1-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is XZPFMCIXHKEZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS/c19-18(20,21)13-3-1-2-12(10-13)17(26)5-8-25(11-17)14-4-6-22-15(24-14)16-23-7-9-27-16/h1-4,6-7,9-10,26H,5,8,11H2.
What are the key properties of 1-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
1-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 392.41 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 166271591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).