4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid

C22H28F3N3O6 — CID 175284130

IUPAC4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)CCCN1CCC(c2ccc(OC3CCC(=O)NC3=O)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O4.C2HF3O2/c21-18(24)2-1-11-23-12-9-15(10-13-23)14-3-5-16(6-4-14)27-17-7-8-19(25)22-20(17)26;3-2(4,5)1(6)7/h3-6,15,17H,1-2,7-13H2,(H2,21,24)(H,22,25,26);(H,6,7)
InChIKeyCRFWYJUDHMFNNX-UHFFFAOYSA-N
MW487.48 g/mol
LogP1.95
Rot. Bonds7

About 4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid

4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 175284130) has the molecular formula C22H28F3N3O6 and a molecular weight of 487.48 g/mol. Its IUPAC name is 4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid
PubChem CID175284130
Molecular FormulaC22H28F3N3O6
Molecular Weight487.48 g/mol
Exact Mass487.19
IUPAC Name4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)CCCN1CCC(c2ccc(OC3CCC(=O)NC3=O)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O4.C2HF3O2/c21-18(24)2-1-11-23-12-9-15(10-13-23)14-3-5-16(6-4-14)27-17-7-8-19(25)22-20(17)26;3-2(4,5)1(6)7/h3-6,15,17H,1-2,7-13H2,(H2,21,24)(H,22,25,26);(H,6,7)
InChIKeyCRFWYJUDHMFNNX-UHFFFAOYSA-N
XLogP1.95
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid (CID 175284130) is 4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid is NC(=O)CCCN1CCC(c2ccc(OC3CCC(=O)NC3=O)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is CRFWYJUDHMFNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4.C2HF3O2/c21-18(24)2-1-11-23-12-9-15(10-13-23)14-3-5-16(6-4-14)27-17-7-8-19(25)22-20(17)26;3-2(4,5)1(6)7/h3-6,15,17H,1-2,7-13H2,(H2,21,24)(H,22,25,26);(H,6,7).
What are the key properties of 4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid?
4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 487.48 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175284130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).