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

C27H27ClF3N5O2 — CID 69146881

IUPAC3-(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
SMILESCc1ccc(C(CC(N)=O)N2CC3CN(C(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)CC3C2)cc1Cl
InChIInChI=1S/C27H27ClF3N5O2/c1-16-7-8-17(9-22(16)28)23(10-24(32)37)34-12-18-14-35(15-19(18)13-34)26(38)21-11-33-36(25(21)27(29,30)31)20-5-3-2-4-6-20/h2-9,11,18-19,23H,10,12-15H2,1H3,(H2,32,37)
InChIKeyAEVHHCDLPKKLFC-UHFFFAOYSA-N
MW545.99 g/mol
LogP4.47
Rot. Bonds6

About 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

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 (PubChem CID 69146881) has the molecular formula C27H27ClF3N5O2 and a molecular weight of 545.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID69146881
Molecular FormulaC27H27ClF3N5O2
Molecular Weight545.99 g/mol
Exact Mass545.18
IUPAC Name3-(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
SMILESCc1ccc(C(CC(N)=O)N2CC3CN(C(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)CC3C2)cc1Cl
InChIInChI=1S/C27H27ClF3N5O2/c1-16-7-8-17(9-22(16)28)23(10-24(32)37)34-12-18-14-35(15-19(18)13-34)26(38)21-11-33-36(25(21)27(29,30)31)20-5-3-2-4-6-20/h2-9,11,18-19,23H,10,12-15H2,1H3,(H2,32,37)
InChIKeyAEVHHCDLPKKLFC-UHFFFAOYSA-N
XLogP4.47
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.99
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(CC(N)=O)N2CC3CN(C(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)CC3C2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is AEVHHCDLPKKLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O2/c1-16-7-8-17(9-22(16)28)23(10-24(32)37)34-12-18-14-35(15-19(18)13-34)26(38)21-11-33-36(25(21)27(29,30)31)20-5-3-2-4-6-20/h2-9,11,18-19,23H,10,12-15H2,1H3,(H2,32,37).
What are the key properties of 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?
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 has a molecular weight of 545.99 g/mol, XLogP of 4.47, 6 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-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide is sourced from PubChem (CID 69146881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).