DNJHEHMFFZQPJC-GCJKJVERSA-N

C₃₁H₃₆ClF₃N₈O₆ — CID 155614931

About DNJHEHMFFZQPJC-GCJKJVERSA-N

DNJHEHMFFZQPJC-GCJKJVERSA-N (PubChem CID 155614931) has the molecular formula C₃₁H₃₆ClF₃N₈O₆ and a molecular weight of 709.13 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[4-[2-chloro-4-[[1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: DNJHEHMFFZQPJC-GCJKJVERSA-N
• PubChem CID: 155614931
• Molecular Formula: C₃₁H₃₆ClF₃N₈O₆
• Molecular Weight: 709.13 g/mol
• Exact Mass: 708.24
• IUPAC Name: tert-butyl (2S,4R)-2-[4-[2-chloro-4-[[1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
• SMILES: Cn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)[C@@H]5C[C@@H](O)CN5C(=O)OC(C)(C)C)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1
• InChI: InChI=1S/C31H36ClF3N8O6/c1-30(2,3)49-29(48)43-15-18(44)13-22(43)28(47)42-10-8-41(9-11-42)27(46)19-7-6-17(12-21(19)32)37-26(45)25-36-14-23(40(25)5)20-16-39(4)38-24(20)31(33,34)35/h6-7,12,14,16,18,22,44H,8-11,13,15H2,1-5H3,(H,37,45)/t18-,22+/m1/s1
• InChIKey: DNJHEHMFFZQPJC-GCJKJVERSA-N
• XLogP: 3.40
• TPSA: 155.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.13
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of DNJHEHMFFZQPJC-GCJKJVERSA-N?

The IUPAC name of DNJHEHMFFZQPJC-GCJKJVERSA-N (CID 155614931) is tert-butyl (2S,4R)-2-[4-[2-chloro-4-[[1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate.

What is the SMILES notation for DNJHEHMFFZQPJC-GCJKJVERSA-N?

The canonical SMILES for DNJHEHMFFZQPJC-GCJKJVERSA-N is Cn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)[C@@H]5C[C@@H](O)CN5C(=O)OC(C)(C)C)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1.

What is the InChIKey of DNJHEHMFFZQPJC-GCJKJVERSA-N?

The InChIKey is DNJHEHMFFZQPJC-GCJKJVERSA-N. The full InChI is InChI=1S/C31H36ClF3N8O6/c1-30(2,3)49-29(48)43-15-18(44)13-22(43)28(47)42-10-8-41(9-11-42)27(46)19-7-6-17(12-21(19)32)37-26(45)25-36-14-23(40(25)5)20-16-39(4)38-24(20)31(33,34)35/h6-7,12,14,16,18,22,44H,8-11,13,15H2,1-5H3,(H,37,45)/t18-,22+/m1/s1.

What are the key properties of DNJHEHMFFZQPJC-GCJKJVERSA-N?

DNJHEHMFFZQPJC-GCJKJVERSA-N has a molecular weight of 709.13 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for DNJHEHMFFZQPJC-GCJKJVERSA-N is sourced from PubChem (CID 155614931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155614931 — identifiers, structure, computed properties (public domain)

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