4-[[3-fluoro-2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]methylidene]-7-methylidene-2-[1-(4-methylpiperazin-1-yl)ethenyl]-3H-azepine

C25H27F4N3 — CID 90847344

IUPAC4-[[3-fluoro-2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]methylidene]-7-methylidene-2-[1-(4-methylpiperazin-1-yl)ethenyl]-3H-azepine
SMILESC=C1C=CC(=Cc2cc(C(F)(F)F)cc(F)c2C(=C)C)CC(C(=C)N2CCN(C)CC2)=N1
InChIInChI=1S/C25H27F4N3/c1-16(2)24-20(14-21(15-22(24)26)25(27,28)29)12-19-7-6-17(3)30-23(13-19)18(4)32-10-8-31(5)9-11-32/h6-7,12,14-15H,1,3-4,8-11,13H2,2,5H3
InChIKeyDHCBWUWLAMQSGT-UHFFFAOYSA-N
MW445.50 g/mol
LogP5.94
Rot. Bonds4

About 4-[[3-fluoro-2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]methylidene]-7-methylidene-2-[1-(4-methylpiperazin-1-yl)ethenyl]-3H-azepine

4-[[3-fluoro-2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]methylidene]-7-methylidene-2-[1-(4-methylpiperazin-1-yl)ethenyl]-3H-azepine (PubChem CID 90847344) has the molecular formula C25H27F4N3 and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-[[3-fluoro-2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]methylidene]-7-methylidene-2-[1-(4-methylpiperazin-1-yl)ethenyl]-3H-azepine.

Molecular Properties

Compound Name4-[[3-fluoro-2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]methylidene]-7-methylidene-2-[1-(4-methylpiperazin-1-yl)ethenyl]-3H-azepine
PubChem CID90847344
Molecular FormulaC25H27F4N3
Molecular Weight445.50 g/mol
Exact Mass445.21
IUPAC Name4-[[3-fluoro-2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]methylidene]-7-methylidene-2-[1-(4-methylpiperazin-1-yl)ethenyl]-3H-azepine
SMILESC=C1C=CC(=Cc2cc(C(F)(F)F)cc(F)c2C(=C)C)CC(C(=C)N2CCN(C)CC2)=N1
InChIInChI=1S/C25H27F4N3/c1-16(2)24-20(14-21(15-22(24)26)25(27,28)29)12-19-7-6-17(3)30-23(13-19)18(4)32-10-8-31(5)9-11-32/h6-7,12,14-15H,1,3-4,8-11,13H2,2,5H3
InChIKeyDHCBWUWLAMQSGT-UHFFFAOYSA-N
XLogP5.94
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
CID 90238215
N,3-dimethyl-2-[2-methylidene-1-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butylidene]cyclopent-3-en-1-imine
CID 90754153
(E)-[(9Z)-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine
CID 91068398
N-[(3Z)-5-(methylideneamino)-6-[5-methyl-2-prop-1-en-2-yl-4-(trifluoromethyl)phenyl]-2-piperidin-1-ylhexa-1,3,5-trien-3-yl]propan-2-imine
CID 91506935
1-[2,4-bis(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylcyclohexyl)ethanimine
CID 123842321
(E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine
CID 123882235
2-[4-[3-[(3E,5E,6Z)-1,1-difluoro-7,8-dimethyl-5-(2-methylprop-2-enylidene)-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-N,N-dimethylprop-2-en-1-amine
CID 134343737
N-[(1Z,3E)-3-(4-ethenylpiperidin-1-yl)-5-[3-methyl-4-(trifluoromethyl)phenyl]penta-1,3-dienyl]methanimine
CID 139574116
(2E,5E)-6-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-piperidin-1-yl-N-prop-1-en-2-ylocta-2,5-dien-4-imine;hydrochloride
CID 141961304
(3S)-N-ethyl-4-(3-fluorophenyl)-3-methyl-2-methylidene-1-[2-methyl-5-[6-methyl-3-(piperidin-1-ylmethyl)cyclohepta-1,3,6-trien-1-yl]phenyl]butan-1-imine
CID 142333365
(1E)-1-(2,6-difluorophenyl)-1-[1-(2,6-dimethylphenyl)ethylideneamino]-3-methyl-N,N-dipropylbuta-1,3-dien-2-amine
CID 143137681
1-[(Z)-1-[3-ethyl-4-(4-fluoro-2,5-dimethylphenyl)-2-methyl-3H-pyrrol-5-yl]pent-1-enyl]-4-methylpiperazine
CID 143957595

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]methylidene]-7-methylidene-2-[1-(4-methylpiperazin-1-yl)ethenyl]-3H-azepine?
The IUPAC name of 4-[[3-fluoro-2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]methylidene]-7-methylidene-2-[1-(4-methylpiperazin-1-yl)ethenyl]-3H-azepine (CID 90847344) is 4-[[3-fluoro-2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]methylidene]-7-methylidene-2-[1-(4-methylpiperazin-1-yl)ethenyl]-3H-azepine.
What is the SMILES notation for 4-[[3-fluoro-2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]methylidene]-7-methylidene-2-[1-(4-methylpiperazin-1-yl)ethenyl]-3H-azepine?
The canonical SMILES for 4-[[3-fluoro-2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]methylidene]-7-methylidene-2-[1-(4-methylpiperazin-1-yl)ethenyl]-3H-azepine is C=C1C=CC(=Cc2cc(C(F)(F)F)cc(F)c2C(=C)C)CC(C(=C)N2CCN(C)CC2)=N1.
What is the InChIKey of 4-[[3-fluoro-2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]methylidene]-7-methylidene-2-[1-(4-methylpiperazin-1-yl)ethenyl]-3H-azepine?
The InChIKey is DHCBWUWLAMQSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3/c1-16(2)24-20(14-21(15-22(24)26)25(27,28)29)12-19-7-6-17(3)30-23(13-19)18(4)32-10-8-31(5)9-11-32/h6-7,12,14-15H,1,3-4,8-11,13H2,2,5H3.
What are the key properties of 4-[[3-fluoro-2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]methylidene]-7-methylidene-2-[1-(4-methylpiperazin-1-yl)ethenyl]-3H-azepine?
4-[[3-fluoro-2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]methylidene]-7-methylidene-2-[1-(4-methylpiperazin-1-yl)ethenyl]-3H-azepine has a molecular weight of 445.50 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]methylidene]-7-methylidene-2-[1-(4-methylpiperazin-1-yl)ethenyl]-3H-azepine is sourced from PubChem (CID 90847344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).