2-[[1-[4-[4-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]isoindole-1,3-dione

C27H27FN6O5 — CID 11489502

IUPAC2-[[1-[4-[4-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]isoindole-1,3-dione
SMILESCC1(C)OCC(C(=O)N2CCN(c3ccc(-n4cc(CN5C(=O)c6ccccc6C5=O)nn4)cc3F)CC2)O1
InChIInChI=1S/C27H27FN6O5/c1-27(2)38-16-23(39-27)26(37)32-11-9-31(10-12-32)22-8-7-18(13-21(22)28)34-15-17(29-30-34)14-33-24(35)19-5-3-4-6-20(19)25(33)36/h3-8,13,15,23H,9-12,14,16H2,1-2H3
InChIKeyBIMMWYXQNBJLAC-UHFFFAOYSA-N
MW534.55 g/mol
LogP2.00
Rot. Bonds5

About 2-[[1-[4-[4-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]isoindole-1,3-dione

2-[[1-[4-[4-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]isoindole-1,3-dione (PubChem CID 11489502) has the molecular formula C27H27FN6O5 and a molecular weight of 534.55 g/mol. Its IUPAC name is 2-[[1-[4-[4-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-[4-[4-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]isoindole-1,3-dione
PubChem CID11489502
Molecular FormulaC27H27FN6O5
Molecular Weight534.55 g/mol
Exact Mass534.20
IUPAC Name2-[[1-[4-[4-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]isoindole-1,3-dione
SMILESCC1(C)OCC(C(=O)N2CCN(c3ccc(-n4cc(CN5C(=O)c6ccccc6C5=O)nn4)cc3F)CC2)O1
InChIInChI=1S/C27H27FN6O5/c1-27(2)38-16-23(39-27)26(37)32-11-9-31(10-12-32)22-8-7-18(13-21(22)28)34-15-17(29-30-34)14-33-24(35)19-5-3-4-6-20(19)25(33)36/h3-8,13,15,23H,9-12,14,16H2,1-2H3
InChIKeyBIMMWYXQNBJLAC-UHFFFAOYSA-N
XLogP2.00
TPSA110.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[4-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-[4-[4-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]isoindole-1,3-dione (CID 11489502) is 2-[[1-[4-[4-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-[4-[4-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-[4-[4-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]isoindole-1,3-dione is CC1(C)OCC(C(=O)N2CCN(c3ccc(-n4cc(CN5C(=O)c6ccccc6C5=O)nn4)cc3F)CC2)O1.
What is the InChIKey of 2-[[1-[4-[4-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is BIMMWYXQNBJLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O5/c1-27(2)38-16-23(39-27)26(37)32-11-9-31(10-12-32)22-8-7-18(13-21(22)28)34-15-17(29-30-34)14-33-24(35)19-5-3-4-6-20(19)25(33)36/h3-8,13,15,23H,9-12,14,16H2,1-2H3.
What are the key properties of 2-[[1-[4-[4-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]isoindole-1,3-dione?
2-[[1-[4-[4-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 534.55 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-[4-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 11489502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).