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

C21H23ClF3N5O2 — CID 135375605

IUPACN-[1-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(Cl)c(C(F)(F)F)c4)CC3C2)c1
InChIInChI=1S/C21H23ClF3N5O2/c1-13(31)27(2)17-6-26-30(12-17)20(32)29-10-15-8-28(9-16(15)11-29)7-14-3-4-19(22)18(5-14)21(23,24)25/h3-6,12,15-16H,7-11H2,1-2H3
InChIKeyTXEOYKRVXXWEKV-UHFFFAOYSA-N
MW469.90 g/mol
LogP3.57
Rot. Bonds3

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

N-[1-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide (PubChem CID 135375605) has the molecular formula C21H23ClF3N5O2 and a molecular weight of 469.90 g/mol. Its IUPAC name is N-[1-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
PubChem CID135375605
Molecular FormulaC21H23ClF3N5O2
Molecular Weight469.90 g/mol
Exact Mass469.15
IUPAC NameN-[1-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(Cl)c(C(F)(F)F)c4)CC3C2)c1
InChIInChI=1S/C21H23ClF3N5O2/c1-13(31)27(2)17-6-26-30(12-17)20(32)29-10-15-8-28(9-16(15)11-29)7-14-3-4-19(22)18(5-14)21(23,24)25/h3-6,12,15-16H,7-11H2,1-2H3
InChIKeyTXEOYKRVXXWEKV-UHFFFAOYSA-N
XLogP3.57
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The IUPAC name of N-[1-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide (CID 135375605) is N-[1-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide is CC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(Cl)c(C(F)(F)F)c4)CC3C2)c1.
What is the InChIKey of N-[1-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The InChIKey is TXEOYKRVXXWEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O2/c1-13(31)27(2)17-6-26-30(12-17)20(32)29-10-15-8-28(9-16(15)11-29)7-14-3-4-19(22)18(5-14)21(23,24)25/h3-6,12,15-16H,7-11H2,1-2H3.
What are the key properties of N-[1-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide?
N-[1-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide has a molecular weight of 469.90 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 135375605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).