[(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium

C25H28F4N5O3+ — CID 144817309

IUPAC[(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium
SMILESCC1(C)CN(C(=O)C2(O)CCC2)CCN1C(=O)c1cnc(/C(=C\C(=[NH2+])c2ccc(F)cc2)C(F)(F)F)[nH]1
InChIInChI=1S/C25H27F4N5O3/c1-23(2)14-33(22(36)24(37)8-3-9-24)10-11-34(23)21(35)19-13-31-20(32-19)17(25(27,28)29)12-18(30)15-4-6-16(26)7-5-15/h4-7,12-13,30,37H,3,8-11,14H2,1-2H3,(H,31,32)/p+1/b17-12+,30-18?
InChIKeyMQRQBUKQVQNUKS-VOWJPOSNSA-O
MW522.52 g/mol
LogP1.72
Rot. Bonds5

About [(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium

[(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium (PubChem CID 144817309) has the molecular formula C25H28F4N5O3+ and a molecular weight of 522.52 g/mol. Its IUPAC name is [(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium.

Molecular Properties

Compound Name[(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium
PubChem CID144817309
Molecular FormulaC25H28F4N5O3+
Molecular Weight522.52 g/mol
Exact Mass522.21
IUPAC Name[(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium
SMILESCC1(C)CN(C(=O)C2(O)CCC2)CCN1C(=O)c1cnc(/C(=C\C(=[NH2+])c2ccc(F)cc2)C(F)(F)F)[nH]1
InChIInChI=1S/C25H27F4N5O3/c1-23(2)14-33(22(36)24(37)8-3-9-24)10-11-34(23)21(35)19-13-31-20(32-19)17(25(27,28)29)12-18(30)15-4-6-16(26)7-5-15/h4-7,12-13,30,37H,3,8-11,14H2,1-2H3,(H,31,32)/p+1/b17-12+,30-18?
InChIKeyMQRQBUKQVQNUKS-VOWJPOSNSA-O
XLogP1.72
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium with MolForge

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Related Compounds

[(Z)-3-[5-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)-4-methylpent-2-enylidene]azanium
CID 144817771
[3-cyclopropyl-1-(4-fluorophenyl)-3-[11-(1-hydroxycyclobutanecarbonyl)-1-methyl-7-oxo-2,4,8,11-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-3-yl]prop-2-enylidene]azanium
CID 123487194
2-[(Z)-1-(4-fluorophenyl)-1-imino-4,4-dimethylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;(2-methyl-1H-imidazol-5-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 144817294
[(Z)-1-(4-fluorophenyl)-3-[5-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium
CID 144817359
2-[(Z)-1-(4-fluorophenyl)-1-imino-4,4-dimethylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;3-hydroxy-3-methyl-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
CID 144817660
tert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate
CID 137118073
[4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone
CID 137158332
[(Z)-3-[5-[(2R,8aS)-2-(2,2-dimethylpropyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)prop-2-enylidene]azanium
CID 144817828
(2-methyl-1H-imidazol-5-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 144817234
2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543635
(4-fluorophenyl)-[4-(1-phenylcyclobutanecarbonyl)piperazin-1-yl]methanone
CID 36509634
8-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 137085484

Frequently Asked Questions

What is the IUPAC name of [(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium?
The IUPAC name of [(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium (CID 144817309) is [(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium.
What is the SMILES notation for [(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium?
The canonical SMILES for [(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium is CC1(C)CN(C(=O)C2(O)CCC2)CCN1C(=O)c1cnc(/C(=C\C(=[NH2+])c2ccc(F)cc2)C(F)(F)F)[nH]1.
What is the InChIKey of [(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium?
The InChIKey is MQRQBUKQVQNUKS-VOWJPOSNSA-O. The full InChI is InChI=1S/C25H27F4N5O3/c1-23(2)14-33(22(36)24(37)8-3-9-24)10-11-34(23)21(35)19-13-31-20(32-19)17(25(27,28)29)12-18(30)15-4-6-16(26)7-5-15/h4-7,12-13,30,37H,3,8-11,14H2,1-2H3,(H,31,32)/p+1/b17-12+,30-18?.
What are the key properties of [(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium?
[(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium has a molecular weight of 522.52 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium is sourced from PubChem (CID 144817309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).