2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]-N-prop-2-ynylpropanamide

C19H23F3N4O3 — CID 46527465

IUPAC2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H23F3N4O3/c1-3-8-23-18(28)14(2)26-11-9-25(10-12-26)13-17(27)24-15-4-6-16(7-5-15)29-19(20,21)22/h1,4-7,14H,8-13H2,2H3,(H,23,28)(H,24,27)
InChIKeyJVDYMDAZBHCCEC-UHFFFAOYSA-N
MW412.41 g/mol
LogP1.28
Rot. Bonds7

About 2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]-N-prop-2-ynylpropanamide

2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]-N-prop-2-ynylpropanamide (PubChem CID 46527465) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]-N-prop-2-ynylpropanamide
PubChem CID46527465
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H23F3N4O3/c1-3-8-23-18(28)14(2)26-11-9-25(10-12-26)13-17(27)24-15-4-6-16(7-5-15)29-19(20,21)22/h1,4-7,14H,8-13H2,2H3,(H,23,28)(H,24,27)
InChIKeyJVDYMDAZBHCCEC-UHFFFAOYSA-N
XLogP1.28
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(3-methyl-1,2-oxazol-5-yl)-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]propanamide
CID 30966237
N-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]propanamide
CID 46631384
N-(2-methylpropyl)-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]acetamide
CID 9435405
(2R)-2-(4-ethylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 92763017
(2S)-2-(4-propylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 9390700
2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78836771
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29166416
2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 55370406
(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435992
2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 25496752
1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119907916
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9129907

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]-N-prop-2-ynylpropanamide (CID 46527465) is 2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]-N-prop-2-ynylpropanamide?
The InChIKey is JVDYMDAZBHCCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c1-3-8-23-18(28)14(2)26-11-9-25(10-12-26)13-17(27)24-15-4-6-16(7-5-15)29-19(20,21)22/h1,4-7,14H,8-13H2,2H3,(H,23,28)(H,24,27).
What are the key properties of 2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]-N-prop-2-ynylpropanamide?
2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]-N-prop-2-ynylpropanamide has a molecular weight of 412.41 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 46527465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).