3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide

C18H16ClF3N2O3 — CID 8815627

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H16ClF3N2O3/c19-13-6-5-10(18(20,21)22)9-14(13)23-15(25)7-8-24-16(26)11-3-1-2-4-12(11)17(24)27/h1-2,5-6,9,11-12H,3-4,7-8H2,(H,23,25)/t11-,12-/m0/s1
InChIKeyCTTODBARCZXAJA-RYUDHWBXSA-N
MW400.78 g/mol
LogP3.64
Rot. Bonds4

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 8815627) has the molecular formula C18H16ClF3N2O3 and a molecular weight of 400.78 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
PubChem CID8815627
Molecular FormulaC18H16ClF3N2O3
Molecular Weight400.78 g/mol
Exact Mass400.08
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H16ClF3N2O3/c19-13-6-5-10(18(20,21)22)9-14(13)23-15(25)7-8-24-16(26)11-3-1-2-4-12(11)17(24)27/h1-2,5-6,9,11-12H,3-4,7-8H2,(H,23,25)/t11-,12-/m0/s1
InChIKeyCTTODBARCZXAJA-RYUDHWBXSA-N
XLogP3.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98167143
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide
CID 24981606
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 27722158
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide
CID 8817320
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dichlorophenyl)propanamide
CID 8815690
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 8815654
N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 6463205
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 2641193
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)propanamide
CID 8815834
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 7900754
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide
CID 7987430

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide (CID 8815627) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide is O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is CTTODBARCZXAJA-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H16ClF3N2O3/c19-13-6-5-10(18(20,21)22)9-14(13)23-15(25)7-8-24-16(26)11-3-1-2-4-12(11)17(24)27/h1-2,5-6,9,11-12H,3-4,7-8H2,(H,23,25)/t11-,12-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 400.78 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 8815627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).