1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid;ethane;1,1,1-trifluoroethane

C26H36F3N5O4 — CID 142482875

About 1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid;ethane;1,1,1-trifluoroethane

1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid;ethane;1,1,1-trifluoroethane (PubChem CID 142482875) has the molecular formula C26H36F3N5O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is 1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid;ethane;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: 1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid;ethane;1,1,1-trifluoroethane
• PubChem CID: 142482875
• Molecular Formula: C26H36F3N5O4
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.27
• IUPAC Name: 1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid;ethane;1,1,1-trifluoroethane
• SMILES: CC.CC(F)(F)F.O=C(O)c1ccn(C(=O)N2CCN(Cc3ccccc3N3CC4COCC4C3)CC2)n1
• InChI: InChI=1S/C22H27N5O4.C2H3F3.C2H6/c28-21(29)19-5-6-27(23-19)22(30)25-9-7-24(8-10-25)11-16-3-1-2-4-20(16)26-12-17-14-31-15-18(17)13-26;1-2(3,4)5;1-2/h1-6,17-18H,7-15H2,(H,28,29);1H3;1-2H3
• InChIKey: CWMVCUYFGBSQBK-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid;ethane;1,1,1-trifluoroethane?

The IUPAC name of 1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid;ethane;1,1,1-trifluoroethane (CID 142482875) is 1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid;ethane;1,1,1-trifluoroethane.

What is the SMILES notation for 1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid;ethane;1,1,1-trifluoroethane?

The canonical SMILES for 1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid;ethane;1,1,1-trifluoroethane is CC.CC(F)(F)F.O=C(O)c1ccn(C(=O)N2CCN(Cc3ccccc3N3CC4COCC4C3)CC2)n1.

What is the InChIKey of 1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid;ethane;1,1,1-trifluoroethane?

The InChIKey is CWMVCUYFGBSQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4.C2H3F3.C2H6/c28-21(29)19-5-6-27(23-19)22(30)25-9-7-24(8-10-25)11-16-3-1-2-4-20(16)26-12-17-14-31-15-18(17)13-26;1-2(3,4)5;1-2/h1-6,17-18H,7-15H2,(H,28,29);1H3;1-2H3.

What are the key properties of 1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid;ethane;1,1,1-trifluoroethane?

1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid;ethane;1,1,1-trifluoroethane has a molecular weight of 539.60 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid;ethane;1,1,1-trifluoroethane is sourced from PubChem (CID 142482875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).