N-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide

C21H24FN5O2 — CID 108977459

IUPACN-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)C1(C(=O)N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C21H24FN5O2/c22-17-4-2-16(3-5-17)6-11-23-18(28)21(7-8-21)19(29)26-12-14-27(15-13-26)20-24-9-1-10-25-20/h1-5,9-10H,6-8,11-15H2,(H,23,28)
InChIKeyTZCCKPIUCDLHHM-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.40
Rot. Bonds6

About N-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide

N-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide (PubChem CID 108977459) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
PubChem CID108977459
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)C1(C(=O)N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C21H24FN5O2/c22-17-4-2-16(3-5-17)6-11-23-18(28)21(7-8-21)19(29)26-12-14-27(15-13-26)20-24-9-1-10-25-20/h1-5,9-10H,6-8,11-15H2,(H,23,28)
InChIKeyTZCCKPIUCDLHHM-UHFFFAOYSA-N
XLogP1.40
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-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

Related Compounds

N-[2-(4-fluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 27532293
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108972558
ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108977457
N-cyclopropyl-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108970652
1-(4-acetylpiperazine-1-carbonyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 108974430
N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108946407
N-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108979011
1-[4-(3-methylphenyl)piperazine-1-carbonyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 108977101
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111230461
1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 108971218
N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 119074881
N-(1-phenylethyl)-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108975381

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide (CID 108977459) is N-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide is O=C(NCCc1ccc(F)cc1)C1(C(=O)N2CCN(c3ncccn3)CC2)CC1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
The InChIKey is TZCCKPIUCDLHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c22-17-4-2-16(3-5-17)6-11-23-18(28)21(7-8-21)19(29)26-12-14-27(15-13-26)20-24-9-1-10-25-20/h1-5,9-10H,6-8,11-15H2,(H,23,28).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
N-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 108977459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).