N-methyl-N-[1-[2-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide

C25H31F3N6O3 — CID 135375466

IUPACN-methyl-N-[1-[2-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(N5CCOCC5)c(C(F)(F)F)c4)CC3C2)c1
InChIInChI=1S/C25H31F3N6O3/c1-17(35)30(2)21-10-29-34(16-21)24(36)33-14-19-12-31(13-20(19)15-33)11-18-3-4-23(22(9-18)25(26,27)28)32-5-7-37-8-6-32/h3-4,9-10,16,19-20H,5-8,11-15H2,1-2H3
InChIKeyXJBGUUXBOSOASB-UHFFFAOYSA-N
MW520.56 g/mol
LogP2.75
Rot. Bonds4

About N-methyl-N-[1-[2-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide

N-methyl-N-[1-[2-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide (PubChem CID 135375466) has the molecular formula C25H31F3N6O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is N-methyl-N-[1-[2-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[1-[2-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
PubChem CID135375466
Molecular FormulaC25H31F3N6O3
Molecular Weight520.56 g/mol
Exact Mass520.24
IUPAC NameN-methyl-N-[1-[2-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(N5CCOCC5)c(C(F)(F)F)c4)CC3C2)c1
InChIInChI=1S/C25H31F3N6O3/c1-17(35)30(2)21-10-29-34(16-21)24(36)33-14-19-12-31(13-20(19)15-33)11-18-3-4-23(22(9-18)25(26,27)28)32-5-7-37-8-6-32/h3-4,9-10,16,19-20H,5-8,11-15H2,1-2H3
InChIKeyXJBGUUXBOSOASB-UHFFFAOYSA-N
XLogP2.75
TPSA74.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze N-methyl-N-[1-[2-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide with MolForge

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Related Compounds

US10323038, Example 116
CID 135375447
US10323038, Example 64
CID 135375499
US10323038, Example 14
CID 135375500
US10323038, Example 191
CID 135375584
US10323038, Example 182
CID 135375618
US10323038, Example 178
CID 135375665
US10323038, Example 180
CID 135375667
US10323038, Example 246
CID 135375696
US10323038, Example 100
CID 135375759
US10323038, Example 130
CID 135375773
US10323038, Example 114
CID 135375805
US10323038, Example 117
CID 135375842

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[2-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide?
The IUPAC name of N-methyl-N-[1-[2-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide (CID 135375466) is N-methyl-N-[1-[2-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for N-methyl-N-[1-[2-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide?
The canonical SMILES for N-methyl-N-[1-[2-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide is CC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(N5CCOCC5)c(C(F)(F)F)c4)CC3C2)c1.
What is the InChIKey of N-methyl-N-[1-[2-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide?
The InChIKey is XJBGUUXBOSOASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O3/c1-17(35)30(2)21-10-29-34(16-21)24(36)33-14-19-12-31(13-20(19)15-33)11-18-3-4-23(22(9-18)25(26,27)28)32-5-7-37-8-6-32/h3-4,9-10,16,19-20H,5-8,11-15H2,1-2H3.
What are the key properties of N-methyl-N-[1-[2-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide?
N-methyl-N-[1-[2-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide has a molecular weight of 520.56 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[2-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 135375466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).