3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide

C21H25ClN4O3 — CID 69148453

IUPAC3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
SMILESCc1ccc(C(CC(N)=O)N2CC3CN(C(=O)c4cnoc4C)CC3C2)cc1Cl
InChIInChI=1S/C21H25ClN4O3/c1-12-3-4-14(5-18(12)22)19(6-20(23)27)25-8-15-10-26(11-16(15)9-25)21(28)17-7-24-29-13(17)2/h3-5,7,15-16,19H,6,8-11H2,1-2H3,(H2,23,27)
InChIKeyRJCFIBHXQQQZAI-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.57
Rot. Bonds5

About 3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide

3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide (PubChem CID 69148453) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
PubChem CID69148453
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
SMILESCc1ccc(C(CC(N)=O)N2CC3CN(C(=O)c4cnoc4C)CC3C2)cc1Cl
InChIInChI=1S/C21H25ClN4O3/c1-12-3-4-14(5-18(12)22)19(6-20(23)27)25-8-15-10-26(11-16(15)9-25)21(28)17-7-24-29-13(17)2/h3-5,7,15-16,19H,6,8-11H2,1-2H3,(H2,23,27)
InChIKeyRJCFIBHXQQQZAI-UHFFFAOYSA-N
XLogP2.57
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide with MolForge

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Related Compounds

3-(3-chloro-4-methylphenyl)-3-[5-(2,5-dimethylthiophene-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69147810
3-(3-chloro-4-methylphenyl)-3-[5-(2,3-difluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148594
3-(3-chloro-4-methylphenyl)-3-[5-(2,4,6-trifluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69149035
3-(3-chloro-4-methylphenyl)-3-[5-(1,3,5-trimethylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148662
3-(3-chloro-4-methylphenyl)-3-[5-(2,6-dimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148422
3-(3-chloro-4-methylphenyl)-3-[5-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69146881
3-(3-chloro-4-methylphenyl)-3-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148157
3-(3-chloro-4-methylphenyl)-3-[5-[1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69146360
N-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148450
3-(3-chloro-4-methylphenyl)-3-(5-thiophen-2-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propanamide
CID 69148074
(3-aminoazetidin-1-yl)-(5-methyl-1,2-oxazol-4-yl)methanone
CID 65244931
3-[3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propanamide
CID 69363303

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide (CID 69148453) is 3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide is Cc1ccc(C(CC(N)=O)N2CC3CN(C(=O)c4cnoc4C)CC3C2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
The InChIKey is RJCFIBHXQQQZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-12-3-4-14(5-18(12)22)19(6-20(23)27)25-8-15-10-26(11-16(15)9-25)21(28)17-7-24-29-13(17)2/h3-5,7,15-16,19H,6,8-11H2,1-2H3,(H2,23,27).
What are the key properties of 3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide has a molecular weight of 416.91 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide is sourced from PubChem (CID 69148453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).