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

C14H24F3N3O3 — CID 164641443

IUPAC(3S,5R)-N-[(3R,4R)-4-methoxyoxolan-3-yl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCO[C@H]1COC[C@H]1NC(=O)N1C[C@@H](C)N(CC(F)(F)F)[C@@H](C)C1
InChIInChI=1S/C14H24F3N3O3/c1-9-4-19(5-10(2)20(9)8-14(15,16)17)13(21)18-11-6-23-7-12(11)22-3/h9-12H,4-8H2,1-3H3,(H,18,21)/t9-,10+,11-,12+/m1/s1
InChIKeyZHNYBRHORSLWFB-KXNHARMFSA-N
MW339.36 g/mol
LogP1.07
Rot. Bonds3

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

(3S,5R)-N-[(3R,4R)-4-methoxyoxolan-3-yl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 164641443) has the molecular formula C14H24F3N3O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is (3S,5R)-N-[(3R,4R)-4-methoxyoxolan-3-yl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-[(3R,4R)-4-methoxyoxolan-3-yl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID164641443
Molecular FormulaC14H24F3N3O3
Molecular Weight339.36 g/mol
Exact Mass339.18
IUPAC Name(3S,5R)-N-[(3R,4R)-4-methoxyoxolan-3-yl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCO[C@H]1COC[C@H]1NC(=O)N1C[C@@H](C)N(CC(F)(F)F)[C@@H](C)C1
InChIInChI=1S/C14H24F3N3O3/c1-9-4-19(5-10(2)20(9)8-14(15,16)17)13(21)18-11-6-23-7-12(11)22-3/h9-12H,4-8H2,1-3H3,(H,18,21)/t9-,10+,11-,12+/m1/s1
InChIKeyZHNYBRHORSLWFB-KXNHARMFSA-N
XLogP1.07
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[(3R,4R)-4-methoxyoxolan-3-yl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of (3S,5R)-N-[(3R,4R)-4-methoxyoxolan-3-yl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 164641443) is (3S,5R)-N-[(3R,4R)-4-methoxyoxolan-3-yl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for (3S,5R)-N-[(3R,4R)-4-methoxyoxolan-3-yl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for (3S,5R)-N-[(3R,4R)-4-methoxyoxolan-3-yl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is CO[C@H]1COC[C@H]1NC(=O)N1C[C@@H](C)N(CC(F)(F)F)[C@@H](C)C1.
What is the InChIKey of (3S,5R)-N-[(3R,4R)-4-methoxyoxolan-3-yl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is ZHNYBRHORSLWFB-KXNHARMFSA-N. The full InChI is InChI=1S/C14H24F3N3O3/c1-9-4-19(5-10(2)20(9)8-14(15,16)17)13(21)18-11-6-23-7-12(11)22-3/h9-12H,4-8H2,1-3H3,(H,18,21)/t9-,10+,11-,12+/m1/s1.
What are the key properties of (3S,5R)-N-[(3R,4R)-4-methoxyoxolan-3-yl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
(3S,5R)-N-[(3R,4R)-4-methoxyoxolan-3-yl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 339.36 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[(3R,4R)-4-methoxyoxolan-3-yl]-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 164641443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).