2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide

C17H15ClF2N2O4 — CID 8696467

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C17H15ClF2N2O4/c18-12-7-9(5-6-13(12)26-17(19)20)21-14(23)8-22-15(24)10-3-1-2-4-11(10)16(22)25/h1-2,5-7,10-11,17H,3-4,8H2,(H,21,23)/t10-,11+
InChIKeyRQSJNFVAMPLXDU-PHIMTYICSA-N
MW384.77 g/mol
LogP2.83
Rot. Bonds5

About 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide

2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide (PubChem CID 8696467) has the molecular formula C17H15ClF2N2O4 and a molecular weight of 384.77 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
PubChem CID8696467
Molecular FormulaC17H15ClF2N2O4
Molecular Weight384.77 g/mol
Exact Mass384.07
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C17H15ClF2N2O4/c18-12-7-9(5-6-13(12)26-17(19)20)21-14(23)8-22-15(24)10-3-1-2-4-11(10)16(22)25/h1-2,5-7,10-11,17H,3-4,8H2,(H,21,23)/t10-,11+
InChIKeyRQSJNFVAMPLXDU-PHIMTYICSA-N
XLogP2.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.77
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 5111321
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 7952336
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 7733866
2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 4885557
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-piperazin-1-ylacetamide
CID 61259459
N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 8892189
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 8701244
(3S,4S)-1-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120951
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924844
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(2-methylmorpholin-4-yl)acetamide
CID 134055274
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 110880942
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetamide
CID 112801340

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide (CID 8696467) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide is O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide?
The InChIKey is RQSJNFVAMPLXDU-PHIMTYICSA-N. The full InChI is InChI=1S/C17H15ClF2N2O4/c18-12-7-9(5-6-13(12)26-17(19)20)21-14(23)8-22-15(24)10-3-1-2-4-11(10)16(22)25/h1-2,5-7,10-11,17H,3-4,8H2,(H,21,23)/t10-,11+.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide?
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide has a molecular weight of 384.77 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 8696467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).