(2R)-2-methyl-1-(6-nitro-3-pyridinyl)piperazine;[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone;4-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride

C48H45ClF6N8O7 — CID 159709598

About (2R)-2-methyl-1-(6-nitro-3-pyridinyl)piperazine;[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone;4-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride

(2R)-2-methyl-1-(6-nitro-3-pyridinyl)piperazine;[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone;4-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride (PubChem CID 159709598) has the molecular formula C48H45ClF6N8O7 and a molecular weight of 995.38 g/mol. Its IUPAC name is (2R)-2-methyl-1-(6-nitro-3-pyridinyl)piperazine;[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone;4-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2R)-2-methyl-1-(6-nitro-3-pyridinyl)piperazine;[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone;4-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride
• PubChem CID: 159709598
• Molecular Formula: C48H45ClF6N8O7
• Molecular Weight: 995.38 g/mol
• Exact Mass: 994.30
• IUPAC Name: (2R)-2-methyl-1-(6-nitro-3-pyridinyl)piperazine;[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone;4-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride
• SMILES: C[C@@H]1CN(C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCN1c1ccc([N+](=O)[O-])nc1.C[C@@H]1CNCCN1c1ccc([N+](=O)[O-])nc1.Cl.O=C(O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C24H21F3N4O3.C14H9F3O2.C10H14N4O2.ClH/c1-16-15-29(12-13-30(16)21-10-11-22(28-14-21)31(33)34)23(32)19-4-2-17(3-5-19)18-6-8-20(9-7-18)24(25,26)27;15-14(16,17)12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(18)19;1-8-6-11-4-5-13(8)9-2-3-10(12-7-9)14(15)16;/h2-11,14,16H,12-13,15H2,1H3;1-8H,(H,18,19);2-3,7-8,11H,4-6H2,1H3;1H/t16-;;8-;/m1.1./s1
• InChIKey: OKSWLHFNJMJFEU-JNUDPEQHSA-N
• XLogP: 10.31
• TPSA: 188.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.38
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-(6-nitro-3-pyridinyl)piperazine;[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone;4-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride?

The IUPAC name of (2R)-2-methyl-1-(6-nitro-3-pyridinyl)piperazine;[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone;4-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride (CID 159709598) is (2R)-2-methyl-1-(6-nitro-3-pyridinyl)piperazine;[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone;4-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride.

What is the SMILES notation for (2R)-2-methyl-1-(6-nitro-3-pyridinyl)piperazine;[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone;4-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride?

The canonical SMILES for (2R)-2-methyl-1-(6-nitro-3-pyridinyl)piperazine;[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone;4-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride is C[C@@H]1CN(C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCN1c1ccc([N+](=O)[O-])nc1.C[C@@H]1CNCCN1c1ccc([N+](=O)[O-])nc1.Cl.O=C(O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of (2R)-2-methyl-1-(6-nitro-3-pyridinyl)piperazine;[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone;4-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride?

The InChIKey is OKSWLHFNJMJFEU-JNUDPEQHSA-N. The full InChI is InChI=1S/C24H21F3N4O3.C14H9F3O2.C10H14N4O2.ClH/c1-16-15-29(12-13-30(16)21-10-11-22(28-14-21)31(33)34)23(32)19-4-2-17(3-5-19)18-6-8-20(9-7-18)24(25,26)27;15-14(16,17)12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(18)19;1-8-6-11-4-5-13(8)9-2-3-10(12-7-9)14(15)16;/h2-11,14,16H,12-13,15H2,1H3;1-8H,(H,18,19);2-3,7-8,11H,4-6H2,1H3;1H/t16-;;8-;/m1.1./s1.

What are the key properties of (2R)-2-methyl-1-(6-nitro-3-pyridinyl)piperazine;[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone;4-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride?

(2R)-2-methyl-1-(6-nitro-3-pyridinyl)piperazine;[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone;4-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride has a molecular weight of 995.38 g/mol, XLogP of 10.31, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-methyl-1-(6-nitro-3-pyridinyl)piperazine;[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone;4-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride is sourced from PubChem (CID 159709598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).