(3aS,6aS)-N-cyclopentyl-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid

C24H34F3N5O4 — CID 155836237

About (3aS,6aS)-N-cyclopentyl-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid

(3aS,6aS)-N-cyclopentyl-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155836237) has the molecular formula C24H34F3N5O4 and a molecular weight of 513.56 g/mol. Its IUPAC name is (3aS,6aS)-N-cyclopentyl-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aS,6aS)-N-cyclopentyl-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155836237
• Molecular Formula: C24H34F3N5O4
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.26
• IUPAC Name: (3aS,6aS)-N-cyclopentyl-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1c(CN2CCC3(CC[C@@H]4ON=C(C(=O)NC5CCCC5)[C@@H]43)CC2)cnn1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H33N5O2.C2HF3O2/c1-15-16(13-23-26(15)2)14-27-11-9-22(10-12-27)8-7-18-19(22)20(25-29-18)21(28)24-17-5-3-4-6-17;3-2(4,5)1(6)7/h13,17-19H,3-12,14H2,1-2H3,(H,24,28);(H,6,7)/t18-,19+;/m0./s1
• InChIKey: GNXPZIZOHJBVPB-GRTNUQQKSA-N
• XLogP: 3.17
• TPSA: 109.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N-cyclopentyl-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (3aS,6aS)-N-cyclopentyl-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155836237) is (3aS,6aS)-N-cyclopentyl-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3aS,6aS)-N-cyclopentyl-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3aS,6aS)-N-cyclopentyl-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1c(CN2CCC3(CC[C@@H]4ON=C(C(=O)NC5CCCC5)[C@@H]43)CC2)cnn1C.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,6aS)-N-cyclopentyl-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is GNXPZIZOHJBVPB-GRTNUQQKSA-N. The full InChI is InChI=1S/C22H33N5O2.C2HF3O2/c1-15-16(13-23-26(15)2)14-27-11-9-22(10-12-27)8-7-18-19(22)20(25-29-18)21(28)24-17-5-3-4-6-17;3-2(4,5)1(6)7/h13,17-19H,3-12,14H2,1-2H3,(H,24,28);(H,6,7)/t18-,19+;/m0./s1.

What are the key properties of (3aS,6aS)-N-cyclopentyl-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid?

(3aS,6aS)-N-cyclopentyl-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 513.56 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-N-cyclopentyl-1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).