[(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate

C20H19ClF3N5O4 — CID 139928644

IUPAC[(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
SMILESCc1ccc(NC(=O)N2CCNCC2)c(C(=O)N(OC(=O)C(F)(F)F)c2ccc(Cl)cn2)c1
InChIInChI=1S/C20H19ClF3N5O4/c1-12-2-4-15(27-19(32)28-8-6-25-7-9-28)14(10-12)17(30)29(33-18(31)20(22,23)24)16-5-3-13(21)11-26-16/h2-5,10-11,25H,6-9H2,1H3,(H,27,32)
InChIKeyZYOQYVMECSJIGM-UHFFFAOYSA-N
MW485.85 g/mol
LogP3.15
Rot. Bonds3

About [(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate

[(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 139928644) has the molecular formula C20H19ClF3N5O4 and a molecular weight of 485.85 g/mol. Its IUPAC name is [(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
PubChem CID139928644
Molecular FormulaC20H19ClF3N5O4
Molecular Weight485.85 g/mol
Exact Mass485.11
IUPAC Name[(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
SMILESCc1ccc(NC(=O)N2CCNCC2)c(C(=O)N(OC(=O)C(F)(F)F)c2ccc(Cl)cn2)c1
InChIInChI=1S/C20H19ClF3N5O4/c1-12-2-4-15(27-19(32)28-8-6-25-7-9-28)14(10-12)17(30)29(33-18(31)20(22,23)24)16-5-3-13(21)11-26-16/h2-5,10-11,25H,6-9H2,1H3,(H,27,32)
InChIKeyZYOQYVMECSJIGM-UHFFFAOYSA-N
XLogP3.15
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.85
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate with MolForge

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

Launch Full Analysis

Related Compounds

[(5-chloro-2-pyridinyl)-[5-methoxy-2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928647
[(5-chloro-2-pyridinyl)-[2-(piperidine-4-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928631
[(5-chloro-2-pyridinyl)-[2-(pyrrolidin-3-yloxycarbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate
CID 139928643
N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 87940995
N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide
CID 87941076
N-(4-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 22615613
(2-fluoro-5-methylphenyl)-piperazin-1-ylmethanone
CID 62514775
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-5-(1,4-diazepan-1-yl)pyrazine-2-carboxamide
CID 58780359
methyl 5-methyl-2-(morpholine-4-carbonylamino)benzoate
CID 79151802
N-(2-chloro-4-methylphenyl)azocane-1-carboxamide
CID 17180409
N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 43288448
5-hydroxy-2-(piperazine-1-carbonylamino)benzoic acid
CID 61406146

Frequently Asked Questions

What is the IUPAC name of [(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate (CID 139928644) is [(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate is Cc1ccc(NC(=O)N2CCNCC2)c(C(=O)N(OC(=O)C(F)(F)F)c2ccc(Cl)cn2)c1.
What is the InChIKey of [(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is ZYOQYVMECSJIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O4/c1-12-2-4-15(27-19(32)28-8-6-25-7-9-28)14(10-12)17(30)29(33-18(31)20(22,23)24)16-5-3-13(21)11-26-16/h2-5,10-11,25H,6-9H2,1H3,(H,27,32).
What are the key properties of [(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate?
[(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 485.85 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chloro-2-pyridinyl)-[5-methyl-2-(piperazine-1-carbonylamino)benzoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139928644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).