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

C28H29ClF3N5O3 — CID 69146360

IUPAC3-(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
SMILESCOc1ccccc1-n1ncc(C(=O)N2CC3CN(C(CC(N)=O)c4ccc(C)c(Cl)c4)CC3C2)c1C(F)(F)F
InChIInChI=1S/C28H29ClF3N5O3/c1-16-7-8-17(9-21(16)29)23(10-25(33)38)35-12-18-14-36(15-19(18)13-35)27(39)20-11-34-37(26(20)28(30,31)32)22-5-3-4-6-24(22)40-2/h3-9,11,18-19,23H,10,12-15H2,1-2H3,(H2,33,38)
InChIKeyARWHCLBYRNCDNE-UHFFFAOYSA-N
MW576.02 g/mol
LogP4.48
Rot. Bonds7

About 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

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 (PubChem CID 69146360) 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-(2-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-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
PubChem CID69146360
Molecular FormulaC28H29ClF3N5O3
Molecular Weight576.02 g/mol
Exact Mass575.19
IUPAC Name3-(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
SMILESCOc1ccccc1-n1ncc(C(=O)N2CC3CN(C(CC(N)=O)c4ccc(C)c(Cl)c4)CC3C2)c1C(F)(F)F
InChIInChI=1S/C28H29ClF3N5O3/c1-16-7-8-17(9-21(16)29)23(10-25(33)38)35-12-18-14-36(15-19(18)13-35)27(39)20-11-34-37(26(20)28(30,31)32)22-5-3-4-6-24(22)40-2/h3-9,11,18-19,23H,10,12-15H2,1-2H3,(H2,33,38)
InChIKeyARWHCLBYRNCDNE-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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1-n1ncc(C(=O)N2CC3CN(C(CC(N)=O)c4ccc(C)c(Cl)c4)CC3C2)c1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ARWHCLBYRNCDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N5O3/c1-16-7-8-17(9-21(16)29)23(10-25(33)38)35-12-18-14-36(15-19(18)13-35)27(39)20-11-34-37(26(20)28(30,31)32)22-5-3-4-6-24(22)40-2/h3-9,11,18-19,23H,10,12-15H2,1-2H3,(H2,33,38).
What are the key properties of 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?
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 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-(2-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 69146360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).