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

C23H28ClN3O2S — CID 69147810

IUPAC3-(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
SMILESCc1cc(C(=O)N2CC3CN(C(CC(N)=O)c4ccc(C)c(Cl)c4)CC3C2)c(C)s1
InChIInChI=1S/C23H28ClN3O2S/c1-13-4-5-16(7-20(13)24)21(8-22(25)28)26-9-17-11-27(12-18(17)10-26)23(29)19-6-14(2)30-15(19)3/h4-7,17-18,21H,8-12H2,1-3H3,(H2,25,28)
InChIKeyFQFDIJKIKXOFHX-UHFFFAOYSA-N
MW446.02 g/mol
LogP3.95
Rot. Bonds5

About 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

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 (PubChem CID 69147810) has the molecular formula C23H28ClN3O2S and a molecular weight of 446.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID69147810
Molecular FormulaC23H28ClN3O2S
Molecular Weight446.02 g/mol
Exact Mass445.16
IUPAC Name3-(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
SMILESCc1cc(C(=O)N2CC3CN(C(CC(N)=O)c4ccc(C)c(Cl)c4)CC3C2)c(C)s1
InChIInChI=1S/C23H28ClN3O2S/c1-13-4-5-16(7-20(13)24)21(8-22(25)28)26-9-17-11-27(12-18(17)10-26)23(29)19-6-14(2)30-15(19)3/h4-7,17-18,21H,8-12H2,1-3H3,(H2,25,28)
InChIKeyFQFDIJKIKXOFHX-UHFFFAOYSA-N
XLogP3.95
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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-(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-(1,3,5-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-[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-thiophen-2-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propanamide
CID 69148074
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
(3S)-3-phenyl-3-[5-(2,4,6-trimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69364258
(3-chloro-4-methylphenyl) 1-[3-amino-1-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]cyclobutane-1-carboxylate
CID 90930436
N-(3-chloro-4-methylphenyl)-3-[5-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]butanamide
CID 69150641

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)N2CC3CN(C(CC(N)=O)c4ccc(C)c(Cl)c4)CC3C2)c(C)s1.
What is the InChIKey of 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?
The InChIKey is FQFDIJKIKXOFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2S/c1-13-4-5-16(7-20(13)24)21(8-22(25)28)26-9-17-11-27(12-18(17)10-26)23(29)19-6-14(2)30-15(19)3/h4-7,17-18,21H,8-12H2,1-3H3,(H2,25,28).
What are the key properties of 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?
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 has a molecular weight of 446.02 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69147810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).