N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide

C17H21ClF3N3O2 — CID 108960805

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
SMILESCN1CCN(C(=O)C(C)(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C17H21ClF3N3O2/c1-16(2,15(26)24-8-6-23(3)7-9-24)14(25)22-13-10-11(17(19,20)21)4-5-12(13)18/h4-5,10H,6-9H2,1-3H3,(H,22,25)
InChIKeyDMUMEXDKCDVXIS-UHFFFAOYSA-N
MW391.82 g/mol
LogP3.10
Rot. Bonds3

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (PubChem CID 108960805) has the molecular formula C17H21ClF3N3O2 and a molecular weight of 391.82 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
PubChem CID108960805
Molecular FormulaC17H21ClF3N3O2
Molecular Weight391.82 g/mol
Exact Mass391.13
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
SMILESCN1CCN(C(=O)C(C)(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C17H21ClF3N3O2/c1-16(2,15(26)24-8-6-23(3)7-9-24)14(25)22-13-10-11(17(19,20)21)4-5-12(13)18/h4-5,10H,6-9H2,1-3H3,(H,22,25)
InChIKeyDMUMEXDKCDVXIS-UHFFFAOYSA-N
XLogP3.10
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 53.10
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-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-N'-(2-methylphenyl)propanediamide
CID 108967285
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 108984030
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide
CID 108988628
N-benzyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanediamide
CID 108961616
[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302324
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 54162775
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide
CID 165430437
1-(4-acetylpiperazin-1-yl)-3-[2-chloro-5-(trifluoromethyl)anilino]propan-1-one
CID 109018223
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 5123869
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113078675
(3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 165430440
4-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 43642583

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (CID 108960805) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide is CN1CCN(C(=O)C(C)(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The InChIKey is DMUMEXDKCDVXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3N3O2/c1-16(2,15(26)24-8-6-23(3)7-9-24)14(25)22-13-10-11(17(19,20)21)4-5-12(13)18/h4-5,10H,6-9H2,1-3H3,(H,22,25).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide has a molecular weight of 391.82 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 108960805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).