1-[4-[2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one

C14H14F6N4O2S — CID 86965820

IUPAC1-[4-[2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one
SMILESO=C(Cc1csc(N2CCNC2=O)n1)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C14H14F6N4O2S/c15-13(16,17)12(14(18,19)20)1-3-23(7-12)9(25)5-8-6-27-11(22-8)24-4-2-21-10(24)26/h6H,1-5,7H2,(H,21,26)
InChIKeyKYROJJUBWNQZEY-UHFFFAOYSA-N
MW416.35 g/mol
LogP2.56
Rot. Bonds3

About 1-[4-[2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one

1-[4-[2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one (PubChem CID 86965820) has the molecular formula C14H14F6N4O2S and a molecular weight of 416.35 g/mol. Its IUPAC name is 1-[4-[2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[4-[2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one
PubChem CID86965820
Molecular FormulaC14H14F6N4O2S
Molecular Weight416.35 g/mol
Exact Mass416.07
IUPAC Name1-[4-[2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one
SMILESO=C(Cc1csc(N2CCNC2=O)n1)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C14H14F6N4O2S/c15-13(16,17)12(14(18,19)20)1-3-23(7-12)9(25)5-8-6-27-11(22-8)24-4-2-21-10(24)26/h6H,1-5,7H2,(H,21,26)
InChIKeyKYROJJUBWNQZEY-UHFFFAOYSA-N
XLogP2.56
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one?
The IUPAC name of 1-[4-[2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one (CID 86965820) is 1-[4-[2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one.
What is the SMILES notation for 1-[4-[2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one?
The canonical SMILES for 1-[4-[2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one is O=C(Cc1csc(N2CCNC2=O)n1)N1CCC(C(F)(F)F)(C(F)(F)F)C1.
What is the InChIKey of 1-[4-[2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one?
The InChIKey is KYROJJUBWNQZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6N4O2S/c15-13(16,17)12(14(18,19)20)1-3-23(7-12)9(25)5-8-6-27-11(22-8)24-4-2-21-10(24)26/h6H,1-5,7H2,(H,21,26).
What are the key properties of 1-[4-[2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one?
1-[4-[2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one has a molecular weight of 416.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one is sourced from PubChem (CID 86965820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).