(2R)-1-benzoyl-N-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid

C21H20Cl2F3N3O4 — CID 44535842

IUPAC(2R)-1-benzoyl-N-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)[C@H]1CNCCN1C(=O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19Cl2N3O2.C2HF3O2/c20-15-7-6-13(10-16(15)21)11-23-18(25)17-12-22-8-9-24(17)19(26)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-7,10,17,22H,8-9,11-12H2,(H,23,25);(H,6,7)/t17-;/m1./s1
InChIKeyMGCFFVSCDGGGIA-UNTBIKODSA-N
MW506.31 g/mol
LogP3.36
Rot. Bonds4

About (2R)-1-benzoyl-N-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid

(2R)-1-benzoyl-N-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44535842) has the molecular formula C21H20Cl2F3N3O4 and a molecular weight of 506.31 g/mol. Its IUPAC name is (2R)-1-benzoyl-N-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-1-benzoyl-N-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44535842
Molecular FormulaC21H20Cl2F3N3O4
Molecular Weight506.31 g/mol
Exact Mass505.08
IUPAC Name(2R)-1-benzoyl-N-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)[C@H]1CNCCN1C(=O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19Cl2N3O2.C2HF3O2/c20-15-7-6-13(10-16(15)21)11-23-18(25)17-12-22-8-9-24(17)19(26)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-7,10,17,22H,8-9,11-12H2,(H,23,25);(H,6,7)/t17-;/m1./s1
InChIKeyMGCFFVSCDGGGIA-UNTBIKODSA-N
XLogP3.36
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.31
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-1-benzoyl-N-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-1-benzoyl-N-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-1-benzoyl-N-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44535842) is (2R)-1-benzoyl-N-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-1-benzoyl-N-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-1-benzoyl-N-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1ccc(Cl)c(Cl)c1)[C@H]1CNCCN1C(=O)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-1-benzoyl-N-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MGCFFVSCDGGGIA-UNTBIKODSA-N. The full InChI is InChI=1S/C19H19Cl2N3O2.C2HF3O2/c20-15-7-6-13(10-16(15)21)11-23-18(25)17-12-22-8-9-24(17)19(26)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-7,10,17,22H,8-9,11-12H2,(H,23,25);(H,6,7)/t17-;/m1./s1.
What are the key properties of (2R)-1-benzoyl-N-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-1-benzoyl-N-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 506.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-benzoyl-N-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).