[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C24H27F6N5O3 — CID 140700395

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 140700395) has the molecular formula C24H27F6N5O3 and a molecular weight of 547.50 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• PubChem CID: 140700395
• Molecular Formula: C24H27F6N5O3
• Molecular Weight: 547.50 g/mol
• Exact Mass: 547.20
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• SMILES: C[C@@H]1CNC[C@@H](C)N1C(=O)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
• InChI: InChI=1S/C24H27F6N5O3/c1-14-10-31-11-15(2)35(14)21(36)20-9-19-12-33(4-3-5-34(19)32-20)22(37)38-13-16-6-17(23(25,26)27)8-18(7-16)24(28,29)30/h6-9,14-15,31H,3-5,10-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: ZBELBLHCKYWECR-HUUCEWRRSA-N
• XLogP: 4.29
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	4.29
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-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 140700395) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-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-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is C[C@@H]1CNC[C@@H](C)N1C(=O)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The InChIKey is ZBELBLHCKYWECR-HUUCEWRRSA-N. The full InChI is InChI=1S/C24H27F6N5O3/c1-14-10-31-11-15(2)35(14)21(36)20-9-19-12-33(4-3-5-34(19)32-20)22(37)38-13-16-6-17(23(25,26)27)8-18(7-16)24(28,29)30/h6-9,14-15,31H,3-5,10-13H2,1-2H3/t14-,15-/m1/s1.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 547.50 g/mol, XLogP of 4.29, 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-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 140700395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).