[1-(3-chlorobenzoyl)-3,3-diethylpiperazin-2-yl] 2,2,2-trifluoroacetate

C17H20ClF3N2O3 — CID 140610120

IUPAC[1-(3-chlorobenzoyl)-3,3-diethylpiperazin-2-yl] 2,2,2-trifluoroacetate
SMILESCCC1(CC)NCCN(C(=O)c2cccc(Cl)c2)C1OC(=O)C(F)(F)F
InChIInChI=1S/C17H20ClF3N2O3/c1-3-16(4-2)14(26-15(25)17(19,20)21)23(9-8-22-16)13(24)11-6-5-7-12(18)10-11/h5-7,10,14,22H,3-4,8-9H2,1-2H3
InChIKeyNXRVDCOJKNBONB-UHFFFAOYSA-N
MW392.81 g/mol
LogP3.38
Rot. Bonds4

About [1-(3-chlorobenzoyl)-3,3-diethylpiperazin-2-yl] 2,2,2-trifluoroacetate

[1-(3-chlorobenzoyl)-3,3-diethylpiperazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140610120) has the molecular formula C17H20ClF3N2O3 and a molecular weight of 392.81 g/mol. Its IUPAC name is [1-(3-chlorobenzoyl)-3,3-diethylpiperazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(3-chlorobenzoyl)-3,3-diethylpiperazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID140610120
Molecular FormulaC17H20ClF3N2O3
Molecular Weight392.81 g/mol
Exact Mass392.11
IUPAC Name[1-(3-chlorobenzoyl)-3,3-diethylpiperazin-2-yl] 2,2,2-trifluoroacetate
SMILESCCC1(CC)NCCN(C(=O)c2cccc(Cl)c2)C1OC(=O)C(F)(F)F
InChIInChI=1S/C17H20ClF3N2O3/c1-3-16(4-2)14(26-15(25)17(19,20)21)23(9-8-22-16)13(24)11-6-5-7-12(18)10-11/h5-7,10,14,22H,3-4,8-9H2,1-2H3
InChIKeyNXRVDCOJKNBONB-UHFFFAOYSA-N
XLogP3.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104
1-(3-chlorobenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 63124878
(3-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66210254
(3-chlorophenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
CID 122331531
1-(3-chlorobenzoyl)piperazine-2,3-dicarboxylic acid;methanesulfonic acid
CID 162306944
1,2-bis(3-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione
CID 10252274
(3-chlorophenyl)-[(2S)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
CID 7249265
methyl 4-(3-chlorobenzoyl)morpholine-3-carboxylate
CID 113247579
(3-chlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551547
1-(3-chlorobenzoyl)-3-ethylpiperidin-4-one
CID 114508192
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
CID 102787642
(3-chlorophenyl)-[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
CID 5129504

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorobenzoyl)-3,3-diethylpiperazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(3-chlorobenzoyl)-3,3-diethylpiperazin-2-yl] 2,2,2-trifluoroacetate (CID 140610120) is [1-(3-chlorobenzoyl)-3,3-diethylpiperazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(3-chlorobenzoyl)-3,3-diethylpiperazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(3-chlorobenzoyl)-3,3-diethylpiperazin-2-yl] 2,2,2-trifluoroacetate is CCC1(CC)NCCN(C(=O)c2cccc(Cl)c2)C1OC(=O)C(F)(F)F.
What is the InChIKey of [1-(3-chlorobenzoyl)-3,3-diethylpiperazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is NXRVDCOJKNBONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O3/c1-3-16(4-2)14(26-15(25)17(19,20)21)23(9-8-22-16)13(24)11-6-5-7-12(18)10-11/h5-7,10,14,22H,3-4,8-9H2,1-2H3.
What are the key properties of [1-(3-chlorobenzoyl)-3,3-diethylpiperazin-2-yl] 2,2,2-trifluoroacetate?
[1-(3-chlorobenzoyl)-3,3-diethylpiperazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 392.81 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorobenzoyl)-3,3-diethylpiperazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140610120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).