N-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide

C23H20F3N3O5 — CID 44539602

IUPACN-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide
SMILESC[C@]1(N2Cc3cc(CNC(=O)c4ccc(OC(F)(F)F)cc4)ccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C23H20F3N3O5/c1-22(9-8-18(30)28-21(22)33)29-12-15-10-13(2-7-17(15)20(29)32)11-27-19(31)14-3-5-16(6-4-14)34-23(24,25)26/h2-7,10H,8-9,11-12H2,1H3,(H,27,31)(H,28,30,33)/t22-/m0/s1
InChIKeyLPGLNSBAWPEREY-QFIPXVFZSA-N
MW475.42 g/mol
LogP2.67
Rot. Bonds5

About N-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide

N-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide (PubChem CID 44539602) has the molecular formula C23H20F3N3O5 and a molecular weight of 475.42 g/mol. Its IUPAC name is N-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide
PubChem CID44539602
Molecular FormulaC23H20F3N3O5
Molecular Weight475.42 g/mol
Exact Mass475.14
IUPAC NameN-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide
SMILESC[C@]1(N2Cc3cc(CNC(=O)c4ccc(OC(F)(F)F)cc4)ccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C23H20F3N3O5/c1-22(9-8-18(30)28-21(22)33)29-12-15-10-13(2-7-17(15)20(29)32)11-27-19(31)14-3-5-16(6-4-14)34-23(24,25)26/h2-7,10H,8-9,11-12H2,1H3,(H,27,31)(H,28,30,33)/t22-/m0/s1
InChIKeyLPGLNSBAWPEREY-QFIPXVFZSA-N
XLogP2.67
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide (CID 44539602) is N-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide is C[C@]1(N2Cc3cc(CNC(=O)c4ccc(OC(F)(F)F)cc4)ccc3C2=O)CCC(=O)NC1=O.
What is the InChIKey of N-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is LPGLNSBAWPEREY-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20F3N3O5/c1-22(9-8-18(30)28-21(22)33)29-12-15-10-13(2-7-17(15)20(29)32)11-27-19(31)14-3-5-16(6-4-14)34-23(24,25)26/h2-7,10H,8-9,11-12H2,1H3,(H,27,31)(H,28,30,33)/t22-/m0/s1.
What are the key properties of N-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide?
N-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 475.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 44539602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).