[(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

C27H37FN5O3+ — CID 144817771

IUPAC[(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
SMILESCC(C)/C(=C/C(=[NH2+])c1ccc(F)cc1)c1ncc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2(C)C)[nH]1
InChIInChI=1S/C27H36FN5O3/c1-17(2)20(14-21(29)18-8-10-19(28)11-9-18)23-30-15-22(31-23)24(34)33-13-12-32(16-27(33,6)7)25(35)36-26(3,4)5/h8-11,14-15,17,29H,12-13,16H2,1-7H3,(H,30,31)/p+1/b20-14-,29-21?
InChIKeyDSPKFPGSATZLPA-CZGXOYMASA-O
MW498.62 g/mol
LogP3.31
Rot. Bonds5

About [(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

[(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 (PubChem CID 144817771) has the molecular formula C27H37FN5O3+ and a molecular weight of 498.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID144817771
Molecular FormulaC27H37FN5O3+
Molecular Weight498.62 g/mol
Exact Mass498.29
IUPAC Name[(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
SMILESCC(C)/C(=C/C(=[NH2+])c1ccc(F)cc1)c1ncc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2(C)C)[nH]1
InChIInChI=1S/C27H36FN5O3/c1-17(2)20(14-21(29)18-8-10-19(28)11-9-18)23-30-15-22(31-23)24(34)33-13-12-32(16-27(33,6)7)25(35)36-26(3,4)5/h8-11,14-15,17,29H,12-13,16H2,1-7H3,(H,30,31)/p+1/b20-14-,29-21?
InChIKeyDSPKFPGSATZLPA-CZGXOYMASA-O
XLogP3.31
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
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
tert-butyl 3-(4-fluorophenoxy)-3-methylazetidine-1-carboxylate
CID 162385912
tert-butyl 6-(4-fluorobenzoyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 176773623
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
tert-butyl 4-(6-amino-3-pyridinyl)-3,3-dimethylpiperazine-1-carboxylate
CID 86683762
tert-butyl 3-[(4-fluorobenzoyl)amino]-1-(2-methylpropanoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 141417095
tert-butyl 4-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-(1-methylcyclopropyl)imidazo[1,2-b]pyridazin-2-yl]methanone
CID 157293439
tert-butyl 8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 156821670
tert-butyl 4-(6-cyclopropylpyridine-2-carbonyl)-2,2-dimethylpiperazine-1-carboxylate
CID 86688247
tert-butyl 4-[2-fluoro-6-(4-fluorophenoxy)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 121446916

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)/C(=C/C(=[NH2+])c1ccc(F)cc1)c1ncc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2(C)C)[nH]1.
What is the InChIKey of [(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?
The InChIKey is DSPKFPGSATZLPA-CZGXOYMASA-O. The full InChI is InChI=1S/C27H36FN5O3/c1-17(2)20(14-21(29)18-8-10-19(28)11-9-18)23-30-15-22(31-23)24(34)33-13-12-32(16-27(33,6)7)25(35)36-26(3,4)5/h8-11,14-15,17,29H,12-13,16H2,1-7H3,(H,30,31)/p+1/b20-14-,29-21?.
What are the key properties of [(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?
[(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 has a molecular weight of 498.62 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 144817771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).