N-(5-tert-butyl-1,2-oxazol-3-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboxamide

C18H19F3N4O3 — CID 164536727

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)N2CCC(=O)N2c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C18H19F3N4O3/c1-17(2,3)13-10-14(23-28-13)22-16(27)24-9-8-15(26)25(24)12-6-4-11(5-7-12)18(19,20)21/h4-7,10H,8-9H2,1-3H3,(H,22,23,27)
InChIKeyLIJOXUWCANMTAC-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.18
Rot. Bonds2

About N-(5-tert-butyl-1,2-oxazol-3-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboxamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboxamide (PubChem CID 164536727) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboxamide
PubChem CID164536727
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)N2CCC(=O)N2c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C18H19F3N4O3/c1-17(2,3)13-10-14(23-28-13)22-16(27)24-9-8-15(26)25(24)12-6-4-11(5-7-12)18(19,20)21/h4-7,10H,8-9H2,1-3H3,(H,22,23,27)
InChIKeyLIJOXUWCANMTAC-UHFFFAOYSA-N
XLogP4.18
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboxamide (CID 164536727) is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboxamide is CC(C)(C)c1cc(NC(=O)N2CCC(=O)N2c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboxamide?
The InChIKey is LIJOXUWCANMTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-17(2,3)13-10-14(23-28-13)22-16(27)24-9-8-15(26)25(24)12-6-4-11(5-7-12)18(19,20)21/h4-7,10H,8-9H2,1-3H3,(H,22,23,27).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboxamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboxamide has a molecular weight of 396.37 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-oxo-2-[4-(trifluoromethyl)phenyl]pyrazolidine-1-carboxamide is sourced from PubChem (CID 164536727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).