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

C28H29ClF3N5O3 — CID 69148157

IUPAC3-(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
SMILESCOc1ccc(-n2ncc(C(=O)N3CC4CN(C(CC(N)=O)c5ccc(C)c(Cl)c5)CC4C3)c2C(F)(F)F)cc1
InChIInChI=1S/C28H29ClF3N5O3/c1-16-3-4-17(9-23(16)29)24(10-25(33)38)35-12-18-14-36(15-19(18)13-35)27(39)22-11-34-37(26(22)28(30,31)32)20-5-7-21(40-2)8-6-20/h3-9,11,18-19,24H,10,12-15H2,1-2H3,(H2,33,38)
InChIKeyLXQOBRYBKOFYMZ-UHFFFAOYSA-N
MW576.02 g/mol
LogP4.48
Rot. Bonds7

About 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

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 (PubChem CID 69148157) has the molecular formula C28H29ClF3N5O3 and a molecular weight of 576.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID69148157
Molecular FormulaC28H29ClF3N5O3
Molecular Weight576.02 g/mol
Exact Mass575.19
IUPAC Name3-(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
SMILESCOc1ccc(-n2ncc(C(=O)N3CC4CN(C(CC(N)=O)c5ccc(C)c(Cl)c5)CC4C3)c2C(F)(F)F)cc1
InChIInChI=1S/C28H29ClF3N5O3/c1-16-3-4-17(9-23(16)29)24(10-25(33)38)35-12-18-14-36(15-19(18)13-35)27(39)22-11-34-37(26(22)28(30,31)32)20-5-7-21(40-2)8-6-20/h3-9,11,18-19,24H,10,12-15H2,1-2H3,(H2,33,38)
InChIKeyLXQOBRYBKOFYMZ-UHFFFAOYSA-N
XLogP4.48
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.02
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69146360
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-(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
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 69148638
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 43051833
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
(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
CID 69150226
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 43051896
(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
CID 69146682

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-n2ncc(C(=O)N3CC4CN(C(CC(N)=O)c5ccc(C)c(Cl)c5)CC4C3)c2C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is LXQOBRYBKOFYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N5O3/c1-16-3-4-17(9-23(16)29)24(10-25(33)38)35-12-18-14-36(15-19(18)13-35)27(39)22-11-34-37(26(22)28(30,31)32)20-5-7-21(40-2)8-6-20/h3-9,11,18-19,24H,10,12-15H2,1-2H3,(H2,33,38).
What are the key properties of 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?
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 has a molecular weight of 576.02 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69148157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).