1-[4-[C-[1-[[6-(1,1-difluoropropyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one

C21H26F2N4O2 — CID 169205190

IUPAC1-[4-[C-[1-[[6-(1,1-difluoropropyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(/C(=N/C=C\C)C(=C)Oc2ccc(C(F)(F)CC)nc2)CC1
InChIInChI=1S/C21H26F2N4O2/c1-5-10-24-20(27-13-11-26(12-14-27)19(28)6-2)16(4)29-17-8-9-18(25-15-17)21(22,23)7-3/h5-6,8-10,15H,2,4,7,11-14H2,1,3H3/b10-5-,24-20+
InChIKeyAAFNTWTWWJLYCE-VLLUOLHESA-N
MW404.46 g/mol
LogP3.74
Rot. Bonds7

About 1-[4-[C-[1-[[6-(1,1-difluoropropyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[C-[1-[[6-(1,1-difluoropropyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 169205190) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is 1-[4-[C-[1-[[6-(1,1-difluoropropyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[C-[1-[[6-(1,1-difluoropropyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID169205190
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Name1-[4-[C-[1-[[6-(1,1-difluoropropyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(/C(=N/C=C\C)C(=C)Oc2ccc(C(F)(F)CC)nc2)CC1
InChIInChI=1S/C21H26F2N4O2/c1-5-10-24-20(27-13-11-26(12-14-27)19(28)6-2)16(4)29-17-8-9-18(25-15-17)21(22,23)7-3/h5-6,8-10,15H,2,4,7,11-14H2,1,3H3/b10-5-,24-20+
InChIKeyAAFNTWTWWJLYCE-VLLUOLHESA-N
XLogP3.74
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

2-fluoro-1-[4-[N-[(Z)-prop-1-enyl]-C-[(Z)-1-[[6-(trifluoromethyl)-3-pyridinyl]oxy]but-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
CID 169205405
1-[4-[C-[1-[[2-(1,1-difluoropropyl)pyrimidin-5-yl]amino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen
CID 169205112
1-[4-[(3Z,5Z)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 169205161
1-[4-[N-[(Z)-prop-1-enyl]-C-[1-[4-(trifluoromethoxy)anilino]ethenyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
CID 170273996
2-[[4-[C-[(Z)-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]but-1-enyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperidin-1-yl]methyl]prop-2-enoic acid
CID 169205323
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
1-[4-[C-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-2-fluoroprop-2-en-1-one
CID 169205317
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-[C-[1-[4-(difluoromethoxy)phenoxy]ethyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;ethane
CID 169204917
1-[4-(4-ethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 172888753
1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129994
1-[4-[3-[6-(1,1-difluoroethyl)pyridine-3-carbonyl]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 169204855

Frequently Asked Questions

What is the IUPAC name of 1-[4-[C-[1-[[6-(1,1-difluoropropyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[C-[1-[[6-(1,1-difluoropropyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one (CID 169205190) is 1-[4-[C-[1-[[6-(1,1-difluoropropyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[C-[1-[[6-(1,1-difluoropropyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[C-[1-[[6-(1,1-difluoropropyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(/C(=N/C=C\C)C(=C)Oc2ccc(C(F)(F)CC)nc2)CC1.
What is the InChIKey of 1-[4-[C-[1-[[6-(1,1-difluoropropyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is AAFNTWTWWJLYCE-VLLUOLHESA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-5-10-24-20(27-13-11-26(12-14-27)19(28)6-2)16(4)29-17-8-9-18(25-15-17)21(22,23)7-3/h5-6,8-10,15H,2,4,7,11-14H2,1,3H3/b10-5-,24-20+.
What are the key properties of 1-[4-[C-[1-[[6-(1,1-difluoropropyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[C-[1-[[6-(1,1-difluoropropyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 404.46 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[C-[1-[[6-(1,1-difluoropropyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169205190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).