6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride

C19H22Cl2F3N3O4 — CID 171299221

IUPAC6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
SMILESCc1ccc([N+](=O)[O-])c([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C19H20F3N3O4.2ClH/c1-12-2-7-15(25(27)28)16(18(12)26)17(24-10-8-23-9-11-24)13-3-5-14(6-4-13)29-19(20,21)22;;/h2-7,17,23,26H,8-11H2,1H3;2*1H/t17-;;/m0../s1
InChIKeyPVQCLLIIQOQXLM-RMRYJAPISA-N
MW484.30 g/mol
LogP4.35
Rot. Bonds5

About 6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride

6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride (PubChem CID 171299221) has the molecular formula C19H22Cl2F3N3O4 and a molecular weight of 484.30 g/mol. Its IUPAC name is 6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
PubChem CID171299221
Molecular FormulaC19H22Cl2F3N3O4
Molecular Weight484.30 g/mol
Exact Mass483.09
IUPAC Name6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
SMILESCc1ccc([N+](=O)[O-])c([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C19H20F3N3O4.2ClH/c1-12-2-7-15(25(27)28)16(18(12)26)17(24-10-8-23-9-11-24)13-3-5-14(6-4-13)29-19(20,21)22;;/h2-7,17,23,26H,8-11H2,1H3;2*1H/t17-;;/m0../s1
InChIKeyPVQCLLIIQOQXLM-RMRYJAPISA-N
XLogP4.35
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.30
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-nitro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171301661
3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171272956
1-[(S)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171272639
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol
CID 171258660
1-[(R)-(2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171285266
2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301709
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171299205
1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280429
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301685
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol
CID 171299202
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
3,6-dibromo-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171297781

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?
The IUPAC name of 6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride (CID 171299221) is 6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride.
What is the SMILES notation for 6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?
The canonical SMILES for 6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride is Cc1ccc([N+](=O)[O-])c([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1O.Cl.Cl.
What is the InChIKey of 6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?
The InChIKey is PVQCLLIIQOQXLM-RMRYJAPISA-N. The full InChI is InChI=1S/C19H20F3N3O4.2ClH/c1-12-2-7-15(25(27)28)16(18(12)26)17(24-10-8-23-9-11-24)13-3-5-14(6-4-13)29-19(20,21)22;;/h2-7,17,23,26H,8-11H2,1H3;2*1H/t17-;;/m0../s1.
What are the key properties of 6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride?
6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride has a molecular weight of 484.30 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride is sourced from PubChem (CID 171299221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).