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

C22H23F6N5O2 — CID 135375447

IUPACN-[1-[2-[[3,5-bis(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(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3C2)c1
InChIInChI=1S/C22H23F6N5O2/c1-13(34)30(2)19-6-29-33(12-19)20(35)32-10-15-8-31(9-16(15)11-32)7-14-3-17(21(23,24)25)5-18(4-14)22(26,27)28/h3-6,12,15-16H,7-11H2,1-2H3
InChIKeyURHAOHXLVUIYEC-UHFFFAOYSA-N
MW503.45 g/mol
LogP3.94
Rot. Bonds3

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

N-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide (PubChem CID 135375447) has the molecular formula C22H23F6N5O2 and a molecular weight of 503.45 g/mol. Its IUPAC name is N-[1-[2-[[3,5-bis(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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
PubChem CID135375447
Molecular FormulaC22H23F6N5O2
Molecular Weight503.45 g/mol
Exact Mass503.18
IUPAC NameN-[1-[2-[[3,5-bis(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(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3C2)c1
InChIInChI=1S/C22H23F6N5O2/c1-13(34)30(2)19-6-29-33(12-19)20(35)32-10-15-8-31(9-16(15)11-32)7-14-3-17(21(23,24)25)5-18(4-14)22(26,27)28/h3-6,12,15-16H,7-11H2,1-2H3
InChIKeyURHAOHXLVUIYEC-UHFFFAOYSA-N
XLogP3.94
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[1-[2-[[3,5-bis(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-[[3,5-bis(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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide (CID 135375447) is N-[1-[2-[[3,5-bis(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-[[3,5-bis(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-[[3,5-bis(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(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3C2)c1.
What is the InChIKey of N-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The InChIKey is URHAOHXLVUIYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N5O2/c1-13(34)30(2)19-6-29-33(12-19)20(35)32-10-15-8-31(9-16(15)11-32)7-14-3-17(21(23,24)25)5-18(4-14)22(26,27)28/h3-6,12,15-16H,7-11H2,1-2H3.
What are the key properties of N-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide?
N-[1-[2-[[3,5-bis(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 503.45 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[3,5-bis(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 135375447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).