5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid

C16H21F3N2O3 — CID 175596219

IUPAC5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
SMILESCC1CN(C(C)c2ccc(C(F)(F)F)cc2)C(CO)CN1C(=O)O
InChIInChI=1S/C16H21F3N2O3/c1-10-7-21(14(9-22)8-20(10)15(23)24)11(2)12-3-5-13(6-4-12)16(17,18)19/h3-6,10-11,14,22H,7-9H2,1-2H3,(H,23,24)
InChIKeyOFGFDVCOCAJBPT-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.81
Rot. Bonds3

About 5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid

5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid (PubChem CID 175596219) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
PubChem CID175596219
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
SMILESCC1CN(C(C)c2ccc(C(F)(F)F)cc2)C(CO)CN1C(=O)O
InChIInChI=1S/C16H21F3N2O3/c1-10-7-21(14(9-22)8-20(10)15(23)24)11(2)12-3-5-13(6-4-12)16(17,18)19/h3-6,10-11,14,22H,7-9H2,1-2H3,(H,23,24)
InChIKeyOFGFDVCOCAJBPT-UHFFFAOYSA-N
XLogP2.81
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid?
The IUPAC name of 5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid (CID 175596219) is 5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid is CC1CN(C(C)c2ccc(C(F)(F)F)cc2)C(CO)CN1C(=O)O.
What is the InChIKey of 5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid?
The InChIKey is OFGFDVCOCAJBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-10-7-21(14(9-22)8-20(10)15(23)24)11(2)12-3-5-13(6-4-12)16(17,18)19/h3-6,10-11,14,22H,7-9H2,1-2H3,(H,23,24).
What are the key properties of 5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid?
5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid has a molecular weight of 346.35 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175596219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).