2-(methylamino)-2-(2-oxoethyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-1-carboxylic acid

C21H22F3N3O3 — CID 87798856

IUPAC2-(methylamino)-2-(2-oxoethyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-1-carboxylic acid
SMILESCNC1(CC=O)CN(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCN1C(=O)O
InChIInChI=1S/C21H22F3N3O3/c1-25-20(10-13-28)14-26(11-12-27(20)19(29)30)18-8-4-16(5-9-18)15-2-6-17(7-3-15)21(22,23)24/h2-9,13,25H,10-12,14H2,1H3,(H,29,30)
InChIKeyZZRFBODCVCRAPF-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.68
Rot. Bonds5

About 2-(methylamino)-2-(2-oxoethyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-1-carboxylic acid

2-(methylamino)-2-(2-oxoethyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-1-carboxylic acid (PubChem CID 87798856) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-(methylamino)-2-(2-oxoethyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-(methylamino)-2-(2-oxoethyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-1-carboxylic acid
PubChem CID87798856
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name2-(methylamino)-2-(2-oxoethyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-1-carboxylic acid
SMILESCNC1(CC=O)CN(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCN1C(=O)O
InChIInChI=1S/C21H22F3N3O3/c1-25-20(10-13-28)14-26(11-12-27(20)19(29)30)18-8-4-16(5-9-18)15-2-6-17(7-3-15)21(22,23)24/h2-9,13,25H,10-12,14H2,1H3,(H,29,30)
InChIKeyZZRFBODCVCRAPF-UHFFFAOYSA-N
XLogP3.68
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-2-(2-oxoethyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-(methylamino)-2-(2-oxoethyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-1-carboxylic acid (CID 87798856) is 2-(methylamino)-2-(2-oxoethyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-(methylamino)-2-(2-oxoethyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-(methylamino)-2-(2-oxoethyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-1-carboxylic acid is CNC1(CC=O)CN(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCN1C(=O)O.
What is the InChIKey of 2-(methylamino)-2-(2-oxoethyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-1-carboxylic acid?
The InChIKey is ZZRFBODCVCRAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-25-20(10-13-28)14-26(11-12-27(20)19(29)30)18-8-4-16(5-9-18)15-2-6-17(7-3-15)21(22,23)24/h2-9,13,25H,10-12,14H2,1H3,(H,29,30).
What are the key properties of 2-(methylamino)-2-(2-oxoethyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-1-carboxylic acid?
2-(methylamino)-2-(2-oxoethyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 421.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-2-(2-oxoethyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87798856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).