(1,1,1-trifluoro-4-methyl-3-oxopentan-2-yl) 4-(4-ethyl-3-methylnaphthalen-1-yl)piperazine-1-carboxylate

C24H29F3N2O3 — CID 162615309

IUPAC(1,1,1-trifluoro-4-methyl-3-oxopentan-2-yl) 4-(4-ethyl-3-methylnaphthalen-1-yl)piperazine-1-carboxylate
SMILESCCc1c(C)cc(N2CCN(C(=O)OC(C(=O)C(C)C)C(F)(F)F)CC2)c2ccccc12
InChIInChI=1S/C24H29F3N2O3/c1-5-17-16(4)14-20(19-9-7-6-8-18(17)19)28-10-12-29(13-11-28)23(31)32-22(24(25,26)27)21(30)15(2)3/h6-9,14-15,22H,5,10-13H2,1-4H3
InChIKeyDACAMHKCYLPYDE-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.13
Rot. Bonds5

About (1,1,1-trifluoro-4-methyl-3-oxopentan-2-yl) 4-(4-ethyl-3-methylnaphthalen-1-yl)piperazine-1-carboxylate

(1,1,1-trifluoro-4-methyl-3-oxopentan-2-yl) 4-(4-ethyl-3-methylnaphthalen-1-yl)piperazine-1-carboxylate (PubChem CID 162615309) has the molecular formula C24H29F3N2O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is (1,1,1-trifluoro-4-methyl-3-oxopentan-2-yl) 4-(4-ethyl-3-methylnaphthalen-1-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-4-methyl-3-oxopentan-2-yl) 4-(4-ethyl-3-methylnaphthalen-1-yl)piperazine-1-carboxylate
PubChem CID162615309
Molecular FormulaC24H29F3N2O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name(1,1,1-trifluoro-4-methyl-3-oxopentan-2-yl) 4-(4-ethyl-3-methylnaphthalen-1-yl)piperazine-1-carboxylate
SMILESCCc1c(C)cc(N2CCN(C(=O)OC(C(=O)C(C)C)C(F)(F)F)CC2)c2ccccc12
InChIInChI=1S/C24H29F3N2O3/c1-5-17-16(4)14-20(19-9-7-6-8-18(17)19)28-10-12-29(13-11-28)23(31)32-22(24(25,26)27)21(30)15(2)3/h6-9,14-15,22H,5,10-13H2,1-4H3
InChIKeyDACAMHKCYLPYDE-UHFFFAOYSA-N
XLogP5.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-4-methyl-3-oxopentan-2-yl) 4-(4-ethyl-3-methylnaphthalen-1-yl)piperazine-1-carboxylate?
The IUPAC name of (1,1,1-trifluoro-4-methyl-3-oxopentan-2-yl) 4-(4-ethyl-3-methylnaphthalen-1-yl)piperazine-1-carboxylate (CID 162615309) is (1,1,1-trifluoro-4-methyl-3-oxopentan-2-yl) 4-(4-ethyl-3-methylnaphthalen-1-yl)piperazine-1-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-4-methyl-3-oxopentan-2-yl) 4-(4-ethyl-3-methylnaphthalen-1-yl)piperazine-1-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-4-methyl-3-oxopentan-2-yl) 4-(4-ethyl-3-methylnaphthalen-1-yl)piperazine-1-carboxylate is CCc1c(C)cc(N2CCN(C(=O)OC(C(=O)C(C)C)C(F)(F)F)CC2)c2ccccc12.
What is the InChIKey of (1,1,1-trifluoro-4-methyl-3-oxopentan-2-yl) 4-(4-ethyl-3-methylnaphthalen-1-yl)piperazine-1-carboxylate?
The InChIKey is DACAMHKCYLPYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O3/c1-5-17-16(4)14-20(19-9-7-6-8-18(17)19)28-10-12-29(13-11-28)23(31)32-22(24(25,26)27)21(30)15(2)3/h6-9,14-15,22H,5,10-13H2,1-4H3.
What are the key properties of (1,1,1-trifluoro-4-methyl-3-oxopentan-2-yl) 4-(4-ethyl-3-methylnaphthalen-1-yl)piperazine-1-carboxylate?
(1,1,1-trifluoro-4-methyl-3-oxopentan-2-yl) 4-(4-ethyl-3-methylnaphthalen-1-yl)piperazine-1-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-4-methyl-3-oxopentan-2-yl) 4-(4-ethyl-3-methylnaphthalen-1-yl)piperazine-1-carboxylate is sourced from PubChem (CID 162615309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).