4-methyl-6-pentan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyran-2-one

C18H25F3N2O3 — CID 170511312

IUPAC4-methyl-6-pentan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyran-2-one
SMILESCCCC(C)c1cc(C)c(C(=O)N2CCN(CC(F)(F)F)CC2)c(=O)o1
InChIInChI=1S/C18H25F3N2O3/c1-4-5-12(2)14-10-13(3)15(17(25)26-14)16(24)23-8-6-22(7-9-23)11-18(19,20)21/h10,12H,4-9,11H2,1-3H3
InChIKeyNZSUDGDEZLJEJG-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.17
Rot. Bonds5

About 4-methyl-6-pentan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyran-2-one

4-methyl-6-pentan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyran-2-one (PubChem CID 170511312) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-methyl-6-pentan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyran-2-one.

Molecular Properties

Compound Name4-methyl-6-pentan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyran-2-one
PubChem CID170511312
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Name4-methyl-6-pentan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyran-2-one
SMILESCCCC(C)c1cc(C)c(C(=O)N2CCN(CC(F)(F)F)CC2)c(=O)o1
InChIInChI=1S/C18H25F3N2O3/c1-4-5-12(2)14-10-13(3)15(17(25)26-14)16(24)23-8-6-22(7-9-23)11-18(19,20)21/h10,12H,4-9,11H2,1-3H3
InChIKeyNZSUDGDEZLJEJG-UHFFFAOYSA-N
XLogP3.17
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-pentan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyran-2-one?
The IUPAC name of 4-methyl-6-pentan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyran-2-one (CID 170511312) is 4-methyl-6-pentan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyran-2-one.
What is the SMILES notation for 4-methyl-6-pentan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyran-2-one?
The canonical SMILES for 4-methyl-6-pentan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyran-2-one is CCCC(C)c1cc(C)c(C(=O)N2CCN(CC(F)(F)F)CC2)c(=O)o1.
What is the InChIKey of 4-methyl-6-pentan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyran-2-one?
The InChIKey is NZSUDGDEZLJEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O3/c1-4-5-12(2)14-10-13(3)15(17(25)26-14)16(24)23-8-6-22(7-9-23)11-18(19,20)21/h10,12H,4-9,11H2,1-3H3.
What are the key properties of 4-methyl-6-pentan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyran-2-one?
4-methyl-6-pentan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyran-2-one has a molecular weight of 374.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-pentan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyran-2-one is sourced from PubChem (CID 170511312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).