N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl]benzamide

C25H21Cl2FN2O4 — CID 27791230

IUPACN-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl]benzamide
SMILESO=C(c1ccc(F)cc1)[C@H](CCCl)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C25H21Cl2FN2O4/c26-14-13-21(22(31)15-9-11-16(28)12-10-15)29(25(34)19-7-3-4-8-20(19)27)30-23(32)17-5-1-2-6-18(17)24(30)33/h1-4,7-12,17-18,21H,5-6,13-14H2/t17-,18-,21-/m0/s1
InChIKeyCQZUOIWJXGNEFU-WFXMLNOXSA-N
MW503.36 g/mol
LogP4.67
Rot. Bonds7

About N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl]benzamide

N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl]benzamide (PubChem CID 27791230) has the molecular formula C25H21Cl2FN2O4 and a molecular weight of 503.36 g/mol. Its IUPAC name is N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl]benzamide
PubChem CID27791230
Molecular FormulaC25H21Cl2FN2O4
Molecular Weight503.36 g/mol
Exact Mass502.09
IUPAC NameN-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl]benzamide
SMILESO=C(c1ccc(F)cc1)[C@H](CCCl)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C25H21Cl2FN2O4/c26-14-13-21(22(31)15-9-11-16(28)12-10-15)29(25(34)19-7-3-4-8-20(19)27)30-23(32)17-5-1-2-6-18(17)24(30)33/h1-4,7-12,17-18,21H,5-6,13-14H2/t17-,18-,21-/m0/s1
InChIKeyCQZUOIWJXGNEFU-WFXMLNOXSA-N
XLogP4.67
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.36
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide
CID 98181097
2-chloro-N-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide
CID 98181092
N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 124579351
N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide
CID 28985059
N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide
CID 124558214
N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chloro-N-[(2-fluorophenyl)methyl]benzamide
CID 7366957
N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide
CID 124579111
N-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide
CID 124579112
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 11930023
2-chloro-N'-(4-fluorobenzoyl)-N'-nonan-5-ylbenzohydrazide
CID 42644920
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7824549
2-chloro-N-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7563633

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl]benzamide (CID 27791230) is N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl]benzamide is O=C(c1ccc(F)cc1)[C@H](CCCl)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl]benzamide?
The InChIKey is CQZUOIWJXGNEFU-WFXMLNOXSA-N. The full InChI is InChI=1S/C25H21Cl2FN2O4/c26-14-13-21(22(31)15-9-11-16(28)12-10-15)29(25(34)19-7-3-4-8-20(19)27)30-23(32)17-5-1-2-6-18(17)24(30)33/h1-4,7-12,17-18,21H,5-6,13-14H2/t17-,18-,21-/m0/s1.
What are the key properties of N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl]benzamide?
N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl]benzamide has a molecular weight of 503.36 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2S)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 27791230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).