N-[3-[3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]prop-2-enamide

C21H18F3N3O3 — CID 166412049

IUPACN-[3-[3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCNC(=O)C2c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O3/c1-2-17(28)26-14-7-5-6-13(12-14)20(30)27-11-10-25-19(29)18(27)15-8-3-4-9-16(15)21(22,23)24/h2-9,12,18H,1,10-11H2,(H,25,29)(H,26,28)
InChIKeyGNQXTTWOWSIABB-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.14
Rot. Bonds4

About N-[3-[3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]prop-2-enamide

N-[3-[3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 166412049) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is N-[3-[3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID166412049
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC NameN-[3-[3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCNC(=O)C2c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O3/c1-2-17(28)26-14-7-5-6-13(12-14)20(30)27-11-10-25-19(29)18(27)15-8-3-4-9-16(15)21(22,23)24/h2-9,12,18H,1,10-11H2,(H,25,29)(H,26,28)
InChIKeyGNQXTTWOWSIABB-UHFFFAOYSA-N
XLogP3.14
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]phenyl]acetamide
CID 110669936
(2R)-N-[2-methyl-5-(propanoylamino)phenyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 99782492
4-(3-fluorobenzoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657161
3-(2-chlorophenyl)-4-(pyridine-4-carbonyl)piperazin-2-one
CID 75503479
N-[3-[(3S,3aS,6aR)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]phenyl]prop-2-enamide
CID 166410722
N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166412079
N-[3-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166408784
N-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 13411359
N-cyclopropyl-3-(prop-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 167874796
N-[3-(2-oxospiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-carbonyl)phenyl]prop-2-enamide
CID 166410535
4-(3-bromobenzoyl)-3-(4-chlorophenyl)piperazin-2-one
CID 110644743
cis-(1S,2R)-2-methyl-N-[3-[(2R)-3-oxo-2-propan-2-ylpiperazine-1-carbonyl]phenyl]cyclopropane-1-carboxamide
CID 124834746

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]prop-2-enamide (CID 166412049) is N-[3-[3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(=O)N2CCNC(=O)C2c2ccccc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is GNQXTTWOWSIABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-2-17(28)26-14-7-5-6-13(12-14)20(30)27-11-10-25-19(29)18(27)15-8-3-4-9-16(15)21(22,23)24/h2-9,12,18H,1,10-11H2,(H,25,29)(H,26,28).
What are the key properties of N-[3-[3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]prop-2-enamide?
N-[3-[3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 417.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166412049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).