N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide

C15H17ClF3N3O2 — CID 108944475

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
SMILESCN1CCN(C(=O)CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C15H17ClF3N3O2/c1-21-4-6-22(7-5-21)14(24)9-13(23)20-12-3-2-10(16)8-11(12)15(17,18)19/h2-3,8H,4-7,9H2,1H3,(H,20,23)
InChIKeyBYJXOHMRQLPFBU-UHFFFAOYSA-N
MW363.77 g/mol
LogP2.46
Rot. Bonds3

About N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (PubChem CID 108944475) has the molecular formula C15H17ClF3N3O2 and a molecular weight of 363.77 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
PubChem CID108944475
Molecular FormulaC15H17ClF3N3O2
Molecular Weight363.77 g/mol
Exact Mass363.10
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
SMILESCN1CCN(C(=O)CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C15H17ClF3N3O2/c1-21-4-6-22(7-5-21)14(24)9-13(23)20-12-3-2-10(16)8-11(12)15(17,18)19/h2-3,8H,4-7,9H2,1H3,(H,20,23)
InChIKeyBYJXOHMRQLPFBU-UHFFFAOYSA-N
XLogP2.46
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.77
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 109017439
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 29157692
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78915256
N-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944416
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113105019
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 2427329
2-(4-benzoylpiperazin-1-yl)-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 31375697
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253975
N-(3-chlorophenyl)-N'-[4-chloro-2-(trifluoromethyl)phenyl]propanediamide
CID 108954992
N'-[4-chloro-2-(trifluoromethyl)phenyl]-N-(3,4-difluorophenyl)propanediamide
CID 108956825
ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate
CID 60660652
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-oxazolidin-3-yl)propanamide
CID 110686958

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (CID 108944475) is N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide is CN1CCN(C(=O)CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The InChIKey is BYJXOHMRQLPFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N3O2/c1-21-4-6-22(7-5-21)14(24)9-13(23)20-12-3-2-10(16)8-11(12)15(17,18)19/h2-3,8H,4-7,9H2,1H3,(H,20,23).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide has a molecular weight of 363.77 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 108944475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).