1-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid

C18H19F3N2O4 — CID 136549485

IUPAC1-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(C(=O)C2(C(=O)O)CCC2)CC1
InChIInChI=1S/C18H19F3N2O4/c19-18(20,21)13-5-2-1-4-12(13)14(24)22-8-10-23(11-9-22)15(25)17(16(26)27)6-3-7-17/h1-2,4-5H,3,6-11H2,(H,26,27)
InChIKeyIDAHTEAGOMIGOX-UHFFFAOYSA-N
MW384.35 g/mol
LogP2.24
Rot. Bonds3

About 1-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid

1-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 136549485) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is 1-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID136549485
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Name1-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(C(=O)C2(C(=O)O)CCC2)CC1
InChIInChI=1S/C18H19F3N2O4/c19-18(20,21)13-5-2-1-4-12(13)14(24)22-8-10-23(11-9-22)15(25)17(16(26)27)6-3-7-17/h1-2,4-5H,3,6-11H2,(H,26,27)
InChIKeyIDAHTEAGOMIGOX-UHFFFAOYSA-N
XLogP2.24
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
(4-hydroxy-4-methylpiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 80707552
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108545273
1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 146145502
1-[2-(trifluoromethyl)benzoyl]piperidin-4-one
CID 24701821
(4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 108544244
(4-chloropiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 63391010
2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride
CID 66953178
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55558490
1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547592
(4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 131702225
benzyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569496

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 136549485) is 1-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is O=C(c1ccccc1C(F)(F)F)N1CCN(C(=O)C2(C(=O)O)CCC2)CC1.
What is the InChIKey of 1-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is IDAHTEAGOMIGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c19-18(20,21)13-5-2-1-4-12(13)14(24)22-8-10-23(11-9-22)15(25)17(16(26)27)6-3-7-17/h1-2,4-5H,3,6-11H2,(H,26,27).
What are the key properties of 1-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
1-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 384.35 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 136549485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).