1-[(3aR,4S,6aS)-5-(3-fluoro-5-methylbenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone

C23H25FN2O3 — CID 171911751

IUPAC1-[(3aR,4S,6aS)-5-(3-fluoro-5-methylbenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone
SMILESCc1cc(F)cc(C(=O)N2C[C@@H]3CN(C(=O)CO)C[C@@H]3[C@H]2c2ccccc2C)c1
InChIInChI=1S/C23H25FN2O3/c1-14-7-16(9-18(24)8-14)23(29)26-11-17-10-25(21(28)13-27)12-20(17)22(26)19-6-4-3-5-15(19)2/h3-9,17,20,22,27H,10-13H2,1-2H3/t17-,20-,22+/m0/s1
InChIKeyLDXPNTYMWBBFAW-RBDMOPTHSA-N
MW396.46 g/mol
LogP2.71
Rot. Bonds3

About 1-[(3aR,4S,6aS)-5-(3-fluoro-5-methylbenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone

1-[(3aR,4S,6aS)-5-(3-fluoro-5-methylbenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone (PubChem CID 171911751) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 1-[(3aR,4S,6aS)-5-(3-fluoro-5-methylbenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3aR,4S,6aS)-5-(3-fluoro-5-methylbenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone
PubChem CID171911751
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name1-[(3aR,4S,6aS)-5-(3-fluoro-5-methylbenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone
SMILESCc1cc(F)cc(C(=O)N2C[C@@H]3CN(C(=O)CO)C[C@@H]3[C@H]2c2ccccc2C)c1
InChIInChI=1S/C23H25FN2O3/c1-14-7-16(9-18(24)8-14)23(29)26-11-17-10-25(21(28)13-27)12-20(17)22(26)19-6-4-3-5-15(19)2/h3-9,17,20,22,27H,10-13H2,1-2H3/t17-,20-,22+/m0/s1
InChIKeyLDXPNTYMWBBFAW-RBDMOPTHSA-N
XLogP2.71
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3aR,4S,6aS)-2-(4-chlorobenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170508490
1-[(3aR,4S,6aS)-5-(cyclopentanecarbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxypropan-1-one
CID 171389133
1-[(3aR,4S,6aS)-2-(3-methoxypropanoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-methylpentan-1-one
CID 170504238
2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
CID 171913047
1-[(3aR,4S,6aS)-2-(2-amino-6-methylpyrimidine-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170513177
[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone
CID 171910594
1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1,3-oxazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170511769
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166621782
1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;dihydrochloride
CID 171325447
[(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171911149
1-[(3aR,4S,6aS)-2-(4-methyl-1,3-oxazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one
CID 170513193
1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid
CID 171708053

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6aS)-5-(3-fluoro-5-methylbenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3aR,4S,6aS)-5-(3-fluoro-5-methylbenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone (CID 171911751) is 1-[(3aR,4S,6aS)-5-(3-fluoro-5-methylbenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3aR,4S,6aS)-5-(3-fluoro-5-methylbenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3aR,4S,6aS)-5-(3-fluoro-5-methylbenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone is Cc1cc(F)cc(C(=O)N2C[C@@H]3CN(C(=O)CO)C[C@@H]3[C@H]2c2ccccc2C)c1.
What is the InChIKey of 1-[(3aR,4S,6aS)-5-(3-fluoro-5-methylbenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone?
The InChIKey is LDXPNTYMWBBFAW-RBDMOPTHSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-14-7-16(9-18(24)8-14)23(29)26-11-17-10-25(21(28)13-27)12-20(17)22(26)19-6-4-3-5-15(19)2/h3-9,17,20,22,27H,10-13H2,1-2H3/t17-,20-,22+/m0/s1.
What are the key properties of 1-[(3aR,4S,6aS)-5-(3-fluoro-5-methylbenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone?
1-[(3aR,4S,6aS)-5-(3-fluoro-5-methylbenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone has a molecular weight of 396.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6aS)-5-(3-fluoro-5-methylbenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 171911751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).