4-[5-[(3-amino-4,4,4-trifluoro-2-oxobutanoyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

C20H20F4N6O3 — CID 90868078

IUPAC4-[5-[(3-amino-4,4,4-trifluoro-2-oxobutanoyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESNC(C(=O)C(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)C(F)(F)F
InChIInChI=1S/C20H20F4N6O3/c21-13-3-1-2-4-14(13)28-19(33)30-9-7-29(8-10-30)15-6-5-12(11-26-15)27-18(32)16(31)17(25)20(22,23)24/h1-6,11,17H,7-10,25H2,(H,27,32)(H,28,33)
InChIKeyCKECMXJYMYPLRZ-UHFFFAOYSA-N
MW468.41 g/mol
LogP1.97
Rot. Bonds5

About 4-[5-[(3-amino-4,4,4-trifluoro-2-oxobutanoyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

4-[5-[(3-amino-4,4,4-trifluoro-2-oxobutanoyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 90868078) has the molecular formula C20H20F4N6O3 and a molecular weight of 468.41 g/mol. Its IUPAC name is 4-[5-[(3-amino-4,4,4-trifluoro-2-oxobutanoyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[(3-amino-4,4,4-trifluoro-2-oxobutanoyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID90868078
Molecular FormulaC20H20F4N6O3
Molecular Weight468.41 g/mol
Exact Mass468.15
IUPAC Name4-[5-[(3-amino-4,4,4-trifluoro-2-oxobutanoyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESNC(C(=O)C(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)C(F)(F)F
InChIInChI=1S/C20H20F4N6O3/c21-13-3-1-2-4-14(13)28-19(33)30-9-7-29(8-10-30)15-6-5-12(11-26-15)27-18(32)16(31)17(25)20(22,23)24/h1-6,11,17H,7-10,25H2,(H,27,32)(H,28,33)
InChIKeyCKECMXJYMYPLRZ-UHFFFAOYSA-N
XLogP1.97
TPSA120.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-[5-[(3-amino-4,4,4-trifluoro-2-oxobutanoyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide 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 4-[5-[(3-amino-4,4,4-trifluoro-2-oxobutanoyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-[(3-amino-4,4,4-trifluoro-2-oxobutanoyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 90868078) is 4-[5-[(3-amino-4,4,4-trifluoro-2-oxobutanoyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[(3-amino-4,4,4-trifluoro-2-oxobutanoyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[(3-amino-4,4,4-trifluoro-2-oxobutanoyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is NC(C(=O)C(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)C(F)(F)F.
What is the InChIKey of 4-[5-[(3-amino-4,4,4-trifluoro-2-oxobutanoyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is CKECMXJYMYPLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N6O3/c21-13-3-1-2-4-14(13)28-19(33)30-9-7-29(8-10-30)15-6-5-12(11-26-15)27-18(32)16(31)17(25)20(22,23)24/h1-6,11,17H,7-10,25H2,(H,27,32)(H,28,33).
What are the key properties of 4-[5-[(3-amino-4,4,4-trifluoro-2-oxobutanoyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
4-[5-[(3-amino-4,4,4-trifluoro-2-oxobutanoyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 468.41 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-amino-4,4,4-trifluoro-2-oxobutanoyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 90868078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).