3-[3-oxo-6-[[[5-phenoxy-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C28H22F3N5O4 — CID 46199806

IUPAC3-[3-oxo-6-[[[5-phenoxy-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNc4nc5cc(Oc6ccccc6)c(C(F)(F)F)cc5[nH]4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H22F3N5O4/c29-28(30,31)19-11-20-21(12-23(19)40-17-4-2-1-3-5-17)34-27(33-20)32-13-15-6-7-18-16(10-15)14-36(26(18)39)22-8-9-24(37)35-25(22)38/h1-7,10-12,22H,8-9,13-14H2,(H2,32,33,34)(H,35,37,38)
InChIKeySNDDGLKKTXLCRE-UHFFFAOYSA-N
MW549.51 g/mol
LogP4.75
Rot. Bonds6

About 3-[3-oxo-6-[[[5-phenoxy-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[[[5-phenoxy-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 46199806) has the molecular formula C28H22F3N5O4 and a molecular weight of 549.51 g/mol. Its IUPAC name is 3-[3-oxo-6-[[[5-phenoxy-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[[[5-phenoxy-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID46199806
Molecular FormulaC28H22F3N5O4
Molecular Weight549.51 g/mol
Exact Mass549.16
IUPAC Name3-[3-oxo-6-[[[5-phenoxy-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNc4nc5cc(Oc6ccccc6)c(C(F)(F)F)cc5[nH]4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H22F3N5O4/c29-28(30,31)19-11-20-21(12-23(19)40-17-4-2-1-3-5-17)34-27(33-20)32-13-15-6-7-18-16(10-15)14-36(26(18)39)22-8-9-24(37)35-25(22)38/h1-7,10-12,22H,8-9,13-14H2,(H2,32,33,34)(H,35,37,38)
InChIKeySNDDGLKKTXLCRE-UHFFFAOYSA-N
XLogP4.75
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.51
LogP ≤ 54.75
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 3-[3-oxo-6-[[[5-phenoxy-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[[[5-phenoxy-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 46199806) is 3-[3-oxo-6-[[[5-phenoxy-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[[[5-phenoxy-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[[[5-phenoxy-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNc4nc5cc(Oc6ccccc6)c(C(F)(F)F)cc5[nH]4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[[[5-phenoxy-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SNDDGLKKTXLCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O4/c29-28(30,31)19-11-20-21(12-23(19)40-17-4-2-1-3-5-17)34-27(33-20)32-13-15-6-7-18-16(10-15)14-36(26(18)39)22-8-9-24(37)35-25(22)38/h1-7,10-12,22H,8-9,13-14H2,(H2,32,33,34)(H,35,37,38).
What are the key properties of 3-[3-oxo-6-[[[5-phenoxy-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[[[5-phenoxy-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 549.51 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[[[5-phenoxy-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 46199806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).