2-acetyl-2-(ethylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid

C14H18F3N5O3 — CID 69366955

IUPAC2-acetyl-2-(ethylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESCCNC1(C(C)=O)CN(c2nccc(C(F)(F)F)n2)CCN1C(=O)O
InChIInChI=1S/C14H18F3N5O3/c1-3-19-13(9(2)23)8-21(6-7-22(13)12(24)25)11-18-5-4-10(20-11)14(15,16)17/h4-5,19H,3,6-8H2,1-2H3,(H,24,25)
InChIKeyJLVGLAQWSYPCBW-UHFFFAOYSA-N
MW361.32 g/mol
LogP1.19
Rot. Bonds4

About 2-acetyl-2-(ethylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid

2-acetyl-2-(ethylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 69366955) has the molecular formula C14H18F3N5O3 and a molecular weight of 361.32 g/mol. Its IUPAC name is 2-acetyl-2-(ethylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-2-(ethylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
PubChem CID69366955
Molecular FormulaC14H18F3N5O3
Molecular Weight361.32 g/mol
Exact Mass361.14
IUPAC Name2-acetyl-2-(ethylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESCCNC1(C(C)=O)CN(c2nccc(C(F)(F)F)n2)CCN1C(=O)O
InChIInChI=1S/C14H18F3N5O3/c1-3-19-13(9(2)23)8-21(6-7-22(13)12(24)25)11-18-5-4-10(20-11)14(15,16)17/h4-5,19H,3,6-8H2,1-2H3,(H,24,25)
InChIKeyJLVGLAQWSYPCBW-UHFFFAOYSA-N
XLogP1.19
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-(ethylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-acetyl-2-(ethylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 69366955) is 2-acetyl-2-(ethylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-acetyl-2-(ethylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-acetyl-2-(ethylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid is CCNC1(C(C)=O)CN(c2nccc(C(F)(F)F)n2)CCN1C(=O)O.
What is the InChIKey of 2-acetyl-2-(ethylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is JLVGLAQWSYPCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O3/c1-3-19-13(9(2)23)8-21(6-7-22(13)12(24)25)11-18-5-4-10(20-11)14(15,16)17/h4-5,19H,3,6-8H2,1-2H3,(H,24,25).
What are the key properties of 2-acetyl-2-(ethylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
2-acetyl-2-(ethylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 361.32 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-(ethylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69366955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).