N-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide

C20H22F3N5O2 — CID 135384504

IUPACN-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(C(=O)N2CC3CN(Cc4cccc(C(F)(F)F)c4)CC3C2)n1
InChIInChI=1S/C20H22F3N5O2/c1-24-18(29)17-5-6-28(25-17)19(30)27-11-14-9-26(10-15(14)12-27)8-13-3-2-4-16(7-13)20(21,22)23/h2-7,14-15H,8-12H2,1H3,(H,24,29)
InChIKeyKHAIJLRVHNXGCY-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.29
Rot. Bonds3

About N-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide

N-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide (PubChem CID 135384504) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide
PubChem CID135384504
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC NameN-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(C(=O)N2CC3CN(Cc4cccc(C(F)(F)F)c4)CC3C2)n1
InChIInChI=1S/C20H22F3N5O2/c1-24-18(29)17-5-6-28(25-17)19(30)27-11-14-9-26(10-15(14)12-27)8-13-3-2-4-16(7-13)20(21,22)23/h2-7,14-15H,8-12H2,1H3,(H,24,29)
InChIKeyKHAIJLRVHNXGCY-UHFFFAOYSA-N
XLogP2.29
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide?
The IUPAC name of N-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide (CID 135384504) is N-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide?
The canonical SMILES for N-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide is CNC(=O)c1ccn(C(=O)N2CC3CN(Cc4cccc(C(F)(F)F)c4)CC3C2)n1.
What is the InChIKey of N-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide?
The InChIKey is KHAIJLRVHNXGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-24-18(29)17-5-6-28(25-17)19(30)27-11-14-9-26(10-15(14)12-27)8-13-3-2-4-16(7-13)20(21,22)23/h2-7,14-15H,8-12H2,1H3,(H,24,29).
What are the key properties of N-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide?
N-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide is sourced from PubChem (CID 135384504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).