trans-(1R,2R)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide

C24H22FN3O4 — CID 171562289

IUPACtrans-(1R,2R)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide
SMILESO=C1CCC(N2Cc3cc(CNC(=O)[C@@H]4C[C@H]4c4cccc(F)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H22FN3O4/c25-16-3-1-2-14(9-16)18-10-19(18)22(30)26-11-13-4-5-17-15(8-13)12-28(24(17)32)20-6-7-21(29)27-23(20)31/h1-5,8-9,18-20H,6-7,10-12H2,(H,26,30)(H,27,29,31)/t18-,19+,20?/m0/s1
InChIKeyRTONWWMFHVTZES-ABZYKWASSA-N
MW435.46 g/mol
LogP2.01
Rot. Bonds5

About trans-(1R,2R)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 171562289) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is trans-(1R,2R)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide
PubChem CID171562289
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Nametrans-(1R,2R)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide
SMILESO=C1CCC(N2Cc3cc(CNC(=O)[C@@H]4C[C@H]4c4cccc(F)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H22FN3O4/c25-16-3-1-2-14(9-16)18-10-19(18)22(30)26-11-13-4-5-17-15(8-13)12-28(24(17)32)20-6-7-21(29)27-23(20)31/h1-5,8-9,18-20H,6-7,10-12H2,(H,26,30)(H,27,29,31)/t18-,19+,20?/m0/s1
InChIKeyRTONWWMFHVTZES-ABZYKWASSA-N
XLogP2.01
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(3-fluorophenyl)acetamide
CID 175954638
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[6-[[[3-(methylaminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736958
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide
CID 118646938
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(2-hydroxyphenyl)acetamide
CID 175954660
N-[(3-aminophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 166425852
N-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide
CID 135326069
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methyl-2-phenylpropanamide
CID 162670524
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfanylphenyl)acetamide
CID 170312895
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]morpholine-4-carboxamide
CID 44538415

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide (CID 171562289) is trans-(1R,2R)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide is O=C1CCC(N2Cc3cc(CNC(=O)[C@@H]4C[C@H]4c4cccc(F)c4)ccc3C2=O)C(=O)N1.
What is the InChIKey of trans-(1R,2R)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is RTONWWMFHVTZES-ABZYKWASSA-N. The full InChI is InChI=1S/C24H22FN3O4/c25-16-3-1-2-14(9-16)18-10-19(18)22(30)26-11-13-4-5-17-15(8-13)12-28(24(17)32)20-6-7-21(29)27-23(20)31/h1-5,8-9,18-20H,6-7,10-12H2,(H,26,30)(H,27,29,31)/t18-,19+,20?/m0/s1.
What are the key properties of trans-(1R,2R)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 435.46 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 171562289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).