1-[4-[N-[(Z)-prop-1-enyl]-C-[(E)-1-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one

C23H28F3N3O — CID 169205409

IUPAC1-[4-[N-[(Z)-prop-1-enyl]-C-[(E)-1-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=N/C=C\C)/C(=C/CC)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H28F3N3O/c1-4-7-19(17-18-8-10-20(11-9-18)23(24,25)26)22(27-12-5-2)29-15-13-28(14-16-29)21(30)6-3/h5-12H,3-4,13-17H2,1-2H3/b12-5-,19-7+,27-22+
InChIKeyIJSLXBKQWKSCFA-NEJCTHGMSA-N
MW419.49 g/mol
LogP4.85
Rot. Bonds6

About 1-[4-[N-[(Z)-prop-1-enyl]-C-[(E)-1-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[N-[(Z)-prop-1-enyl]-C-[(E)-1-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 169205409) has the molecular formula C23H28F3N3O and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[4-[N-[(Z)-prop-1-enyl]-C-[(E)-1-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[N-[(Z)-prop-1-enyl]-C-[(E)-1-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID169205409
Molecular FormulaC23H28F3N3O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name1-[4-[N-[(Z)-prop-1-enyl]-C-[(E)-1-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=N/C=C\C)/C(=C/CC)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H28F3N3O/c1-4-7-19(17-18-8-10-20(11-9-18)23(24,25)26)22(27-12-5-2)29-15-13-28(14-16-29)21(30)6-3/h5-12H,3-4,13-17H2,1-2H3/b12-5-,19-7+,27-22+
InChIKeyIJSLXBKQWKSCFA-NEJCTHGMSA-N
XLogP4.85
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine
CID 155732722
1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one
CID 167951325
1-[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 167802319
1-[4-[C-[1-[[5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]-methylamino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
CID 169205397
1-[4-[N-[(Z)-prop-1-enyl]-C-[1-[4-(trifluoromethoxy)anilino]ethenyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
CID 170273996
1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167535153
(E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one
CID 103453232
1-[3-ethyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171092991
1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one
CID 155353379
1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidin-1-yl]prop-2-en-1-one
CID 171093201
1-prop-2-enoyl-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-4-carboxamide
CID 166411027
1-[(3aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155344442

Frequently Asked Questions

What is the IUPAC name of 1-[4-[N-[(Z)-prop-1-enyl]-C-[(E)-1-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[N-[(Z)-prop-1-enyl]-C-[(E)-1-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one (CID 169205409) is 1-[4-[N-[(Z)-prop-1-enyl]-C-[(E)-1-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[N-[(Z)-prop-1-enyl]-C-[(E)-1-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[N-[(Z)-prop-1-enyl]-C-[(E)-1-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=N/C=C\C)/C(=C/CC)Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-[N-[(Z)-prop-1-enyl]-C-[(E)-1-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IJSLXBKQWKSCFA-NEJCTHGMSA-N. The full InChI is InChI=1S/C23H28F3N3O/c1-4-7-19(17-18-8-10-20(11-9-18)23(24,25)26)22(27-12-5-2)29-15-13-28(14-16-29)21(30)6-3/h5-12H,3-4,13-17H2,1-2H3/b12-5-,19-7+,27-22+.
What are the key properties of 1-[4-[N-[(Z)-prop-1-enyl]-C-[(E)-1-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[N-[(Z)-prop-1-enyl]-C-[(E)-1-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 419.49 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[N-[(Z)-prop-1-enyl]-C-[(E)-1-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169205409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).