2-[[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

C20H26F3N3O3 — CID 154218742

IUPAC2-[[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESO=C(O)N1CC2CN(Cc3cc(CN4CCCC4)ccc3OC(F)(F)F)CC2C1
InChIInChI=1S/C20H26F3N3O3/c21-20(22,23)29-18-4-3-14(8-24-5-1-2-6-24)7-15(18)9-25-10-16-12-26(19(27)28)13-17(16)11-25/h3-4,7,16-17H,1-2,5-6,8-13H2,(H,27,28)
InChIKeyJINIAMMZZDFMFI-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.22
Rot. Bonds5

About 2-[[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

2-[[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (PubChem CID 154218742) has the molecular formula C20H26F3N3O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-[[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
PubChem CID154218742
Molecular FormulaC20H26F3N3O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC Name2-[[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESO=C(O)N1CC2CN(Cc3cc(CN4CCCC4)ccc3OC(F)(F)F)CC2C1
InChIInChI=1S/C20H26F3N3O3/c21-20(22,23)29-18-4-3-14(8-24-5-1-2-6-24)7-15(18)9-25-10-16-12-26(19(27)28)13-17(16)11-25/h3-4,7,16-17H,1-2,5-6,8-13H2,(H,27,28)
InChIKeyJINIAMMZZDFMFI-UHFFFAOYSA-N
XLogP3.22
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid with MolForge

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Related Compounds

1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036320
1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azetidine
CID 151114566
3-[5-ethyl-2-(trifluoromethoxy)phenyl]-1-piperidin-1-ylpropan-1-one
CID 59382505
3-(pyrrolidin-1-ylmethyl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 60560548
2-[[2-methyl-3-(piperidine-1-carbonyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 154235560
4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 65065655
[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 46785371
1-[(5-ethyl-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3571915
1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 138985666
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(morpholin-4-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 122530048
1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930536

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The IUPAC name of 2-[[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (CID 154218742) is 2-[[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 2-[[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 2-[[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is O=C(O)N1CC2CN(Cc3cc(CN4CCCC4)ccc3OC(F)(F)F)CC2C1.
What is the InChIKey of 2-[[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The InChIKey is JINIAMMZZDFMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3/c21-20(22,23)29-18-4-3-14(8-24-5-1-2-6-24)7-15(18)9-25-10-16-12-26(19(27)28)13-17(16)11-25/h3-4,7,16-17H,1-2,5-6,8-13H2,(H,27,28).
What are the key properties of 2-[[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
2-[[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid has a molecular weight of 413.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 154218742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).