(2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid

C13H13F3N2O3 — CID 95545201

IUPAC(2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccccc2C(F)(F)F)CCN1
InChIInChI=1S/C13H13F3N2O3/c14-13(15,16)9-4-2-1-3-8(9)11(19)18-6-5-17-10(7-18)12(20)21/h1-4,10,17H,5-7H2,(H,20,21)/t10-/m0/s1
InChIKeyCHVDVAPMVVXDRJ-JTQLQIEISA-N
MW302.25 g/mol
LogP1.20
Rot. Bonds2

About (2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid

(2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid (PubChem CID 95545201) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is (2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid
PubChem CID95545201
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name(2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccccc2C(F)(F)F)CCN1
InChIInChI=1S/C13H13F3N2O3/c14-13(15,16)9-4-2-1-3-8(9)11(19)18-6-5-17-10(7-18)12(20)21/h1-4,10,17H,5-7H2,(H,20,21)/t10-/m0/s1
InChIKeyCHVDVAPMVVXDRJ-JTQLQIEISA-N
XLogP1.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63006620
(3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 51518671
[(3R)-3-aminopyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119410283
(4-chloropiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 63391010
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 172646296
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-(trifluoromethyl)phenyl]methanone
CID 66212172
(4-aminopiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86276608
(2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid
CID 138665349
3-methyl-1-[2-(trifluoromethyl)benzoyl]piperidin-4-one
CID 114499783
4-[3-(2,2,2-trifluoroethoxy)benzoyl]piperazine-2-carboxylic acid
CID 56868797
methyl 2-[(3S)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982155

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid (CID 95545201) is (2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2ccccc2C(F)(F)F)CCN1.
What is the InChIKey of (2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid?
The InChIKey is CHVDVAPMVVXDRJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13F3N2O3/c14-13(15,16)9-4-2-1-3-8(9)11(19)18-6-5-17-10(7-18)12(20)21/h1-4,10,17H,5-7H2,(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid?
(2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid has a molecular weight of 302.25 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 95545201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).