5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid

C20H27FN4O4 — CID 171637309

IUPAC5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid
SMILESO=C(O)CCCCN1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C20H27FN4O4/c21-15-13-14(22-16-5-7-18(26)23-20(16)29)4-6-17(15)25-11-9-24(10-12-25)8-2-1-3-19(27)28/h4,6,13,16,22H,1-3,5,7-12H2,(H,27,28)(H,23,26,29)
InChIKeyCWGFKWSASKVNKN-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.42
Rot. Bonds8

About 5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid

5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid (PubChem CID 171637309) has the molecular formula C20H27FN4O4 and a molecular weight of 406.46 g/mol. Its IUPAC name is 5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid
PubChem CID171637309
Molecular FormulaC20H27FN4O4
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC Name5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid
SMILESO=C(O)CCCCN1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C20H27FN4O4/c21-15-13-14(22-16-5-7-18(26)23-20(16)29)4-6-17(15)25-11-9-24(10-12-25)8-2-1-3-19(27)28/h4,6,13,16,22H,1-3,5,7-12H2,(H,27,28)(H,23,26,29)
InChIKeyCWGFKWSASKVNKN-UHFFFAOYSA-N
XLogP1.42
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid?
The IUPAC name of 5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid (CID 171637309) is 5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid?
The canonical SMILES for 5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid is O=C(O)CCCCN1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1.
What is the InChIKey of 5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid?
The InChIKey is CWGFKWSASKVNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O4/c21-15-13-14(22-16-5-7-18(26)23-20(16)29)4-6-17(15)25-11-9-24(10-12-25)8-2-1-3-19(27)28/h4,6,13,16,22H,1-3,5,7-12H2,(H,27,28)(H,23,26,29).
What are the key properties of 5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid?
5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid has a molecular weight of 406.46 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 171637309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).