[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C23H25F6N5O2 — CID 140700456

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 140700456) has the molecular formula C23H25F6N5O2 and a molecular weight of 517.47 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• PubChem CID: 140700456
• Molecular Formula: C23H25F6N5O2
• Molecular Weight: 517.47 g/mol
• Exact Mass: 517.19
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• SMILES: O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(N3CCC4NCCC43)cc2C1
• InChI: InChI=1S/C23H25F6N5O2/c24-22(25,26)15-8-14(9-16(10-15)23(27,28)29)13-36-21(35)32-5-1-6-34-17(12-32)11-20(31-34)33-7-3-18-19(33)2-4-30-18/h8-11,18-19,30H,1-7,12-13H2
• InChIKey: KDZLSQVBAFLFAE-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.47
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 140700456) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(N3CCC4NCCC43)cc2C1.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The InChIKey is KDZLSQVBAFLFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6N5O2/c24-22(25,26)15-8-14(9-16(10-15)23(27,28)29)13-36-21(35)32-5-1-6-34-17(12-32)11-20(31-34)33-7-3-18-19(33)2-4-30-18/h8-11,18-19,30H,1-7,12-13H2.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 517.47 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 140700456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).