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

C23H23ClF3N3O2 — CID 69149035

IUPAC3-(3-chloro-4-methylphenyl)-3-[5-(2,4,6-trifluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
SMILESCc1ccc(C(CC(N)=O)N2CC3CN(C(=O)c4c(F)cc(F)cc4F)CC3C2)cc1Cl
InChIInChI=1S/C23H23ClF3N3O2/c1-12-2-3-13(4-17(12)24)20(7-21(28)31)29-8-14-10-30(11-15(14)9-29)23(32)22-18(26)5-16(25)6-19(22)27/h2-6,14-15,20H,7-11H2,1H3,(H2,28,31)
InChIKeyKVEBBIRWBPZOAK-UHFFFAOYSA-N
MW465.90 g/mol
LogP3.69
Rot. Bonds5

About 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

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 (PubChem CID 69149035) has the molecular formula C23H23ClF3N3O2 and a molecular weight of 465.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-3-[5-(2,4,6-trifluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
PubChem CID69149035
Molecular FormulaC23H23ClF3N3O2
Molecular Weight465.90 g/mol
Exact Mass465.14
IUPAC Name3-(3-chloro-4-methylphenyl)-3-[5-(2,4,6-trifluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
SMILESCc1ccc(C(CC(N)=O)N2CC3CN(C(=O)c4c(F)cc(F)cc4F)CC3C2)cc1Cl
InChIInChI=1S/C23H23ClF3N3O2/c1-12-2-3-13(4-17(12)24)20(7-21(28)31)29-8-14-10-30(11-15(14)9-29)23(32)22-18(26)5-16(25)6-19(22)27/h2-6,14-15,20H,7-11H2,1H3,(H2,28,31)
InChIKeyKVEBBIRWBPZOAK-UHFFFAOYSA-N
XLogP3.69
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.90
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(2,6-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-(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-(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-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-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69146881
N-(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 69149034
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
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4,6-trifluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
CID 90752169
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(CC(N)=O)N2CC3CN(C(=O)c4c(F)cc(F)cc4F)CC3C2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is KVEBBIRWBPZOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N3O2/c1-12-2-3-13(4-17(12)24)20(7-21(28)31)29-8-14-10-30(11-15(14)9-29)23(32)22-18(26)5-16(25)6-19(22)27/h2-6,14-15,20H,7-11H2,1H3,(H2,28,31).
What are the key properties of 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?
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 has a molecular weight of 465.90 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69149035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).