(3S,5R)-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C15H23F3N4O2 — CID 138019376

IUPAC(3S,5R)-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCCc1nc(CNC(=O)N2C[C@@H](C)N(CC(F)(F)F)[C@@H](C)C2)co1
InChIInChI=1S/C15H23F3N4O2/c1-4-13-20-12(8-24-13)5-19-14(23)21-6-10(2)22(11(3)7-21)9-15(16,17)18/h8,10-11H,4-7,9H2,1-3H3,(H,19,23)/t10-,11+
InChIKeyYELSQCFGJJLEFK-PHIMTYICSA-N
MW348.37 g/mol
LogP2.40
Rot. Bonds4

About (3S,5R)-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

(3S,5R)-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 138019376) has the molecular formula C15H23F3N4O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is (3S,5R)-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID138019376
Molecular FormulaC15H23F3N4O2
Molecular Weight348.37 g/mol
Exact Mass348.18
IUPAC Name(3S,5R)-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCCc1nc(CNC(=O)N2C[C@@H](C)N(CC(F)(F)F)[C@@H](C)C2)co1
InChIInChI=1S/C15H23F3N4O2/c1-4-13-20-12(8-24-13)5-19-14(23)21-6-10(2)22(11(3)7-21)9-15(16,17)18/h8,10-11H,4-7,9H2,1-3H3,(H,19,23)/t10-,11+
InChIKeyYELSQCFGJJLEFK-PHIMTYICSA-N
XLogP2.40
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of (3S,5R)-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 138019376) is (3S,5R)-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for (3S,5R)-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for (3S,5R)-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is CCc1nc(CNC(=O)N2C[C@@H](C)N(CC(F)(F)F)[C@@H](C)C2)co1.
What is the InChIKey of (3S,5R)-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is YELSQCFGJJLEFK-PHIMTYICSA-N. The full InChI is InChI=1S/C15H23F3N4O2/c1-4-13-20-12(8-24-13)5-19-14(23)21-6-10(2)22(11(3)7-21)9-15(16,17)18/h8,10-11H,4-7,9H2,1-3H3,(H,19,23)/t10-,11+.
What are the key properties of (3S,5R)-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
(3S,5R)-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 348.37 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 138019376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).