2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide

C24H28FN3O2 — CID 166623175

IUPAC2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide
SMILESNC(=O)CN1C[C@H]2CN(C(=O)Cc3cccc(F)c3)C[C@@]2(CCc2ccccc2)C1
InChIInChI=1S/C24H28FN3O2/c25-21-8-4-7-19(11-21)12-23(30)28-14-20-13-27(15-22(26)29)16-24(20,17-28)10-9-18-5-2-1-3-6-18/h1-8,11,20H,9-10,12-17H2,(H2,26,29)/t20-,24+/m0/s1
InChIKeyLEOAGNDJYXKOFP-GBXCKJPGSA-N
MW409.51 g/mol
LogP2.25
Rot. Bonds7

About 2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide

2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide (PubChem CID 166623175) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide
PubChem CID166623175
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide
SMILESNC(=O)CN1C[C@H]2CN(C(=O)Cc3cccc(F)c3)C[C@@]2(CCc2ccccc2)C1
InChIInChI=1S/C24H28FN3O2/c25-21-8-4-7-19(11-21)12-23(30)28-14-20-13-27(15-22(26)29)16-24(20,17-28)10-9-18-5-2-1-3-6-18/h1-8,11,20H,9-10,12-17H2,(H2,26,29)/t20-,24+/m0/s1
InChIKeyLEOAGNDJYXKOFP-GBXCKJPGSA-N
XLogP2.25
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide
CID 166619486
3-[2-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 166616853
1-[3-[(3aR,6aS)-2-(2-hydroxyethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one
CID 166623663
2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 137337712
2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide
CID 63336015
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;hydrochloride
CID 120749905
2-(3-fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9118318
cis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065727
2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 138382100
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
CID 97377913
2-(3-fluorophenyl)-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)ethanone
CID 91777042
(3S)-1-[2-(3-fluorophenyl)acetyl]-3-hydroxypiperidine-3-carboxamide
CID 129485444

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide?
The IUPAC name of 2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide (CID 166623175) is 2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide.
What is the SMILES notation for 2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide?
The canonical SMILES for 2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide is NC(=O)CN1C[C@H]2CN(C(=O)Cc3cccc(F)c3)C[C@@]2(CCc2ccccc2)C1.
What is the InChIKey of 2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide?
The InChIKey is LEOAGNDJYXKOFP-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H28FN3O2/c25-21-8-4-7-19(11-21)12-23(30)28-14-20-13-27(15-22(26)29)16-24(20,17-28)10-9-18-5-2-1-3-6-18/h1-8,11,20H,9-10,12-17H2,(H2,26,29)/t20-,24+/m0/s1.
What are the key properties of 2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide?
2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide has a molecular weight of 409.51 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-5-[2-(3-fluorophenyl)acetyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide is sourced from PubChem (CID 166623175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).