4-[2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid

C28H29F3N6O7S — CID 87063376

IUPAC4-[2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
SMILESC=CCC1C(c2ccc(C(F)(F)F)cc2)N(CC(C)(O)Cn2cc([N+](=O)[O-])nc2Sc2ccc([N+](=O)[O-])cc2)CCN1C(=O)O
InChIInChI=1S/C28H29F3N6O7S/c1-3-4-22-24(18-5-7-19(8-6-18)28(29,30)31)33(13-14-35(22)26(38)39)16-27(2,40)17-34-15-23(37(43)44)32-25(34)45-21-11-9-20(10-12-21)36(41)42/h3,5-12,15,22,24,40H,1,4,13-14,16-17H2,2H3,(H,38,39)
InChIKeyYXRGWAYLNAYUHP-UHFFFAOYSA-N
MW650.64 g/mol
LogP5.60
Rot. Bonds11

About 4-[2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid

4-[2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (PubChem CID 87063376) has the molecular formula C28H29F3N6O7S and a molecular weight of 650.64 g/mol. Its IUPAC name is 4-[2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
PubChem CID87063376
Molecular FormulaC28H29F3N6O7S
Molecular Weight650.64 g/mol
Exact Mass650.18
IUPAC Name4-[2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
SMILESC=CCC1C(c2ccc(C(F)(F)F)cc2)N(CC(C)(O)Cn2cc([N+](=O)[O-])nc2Sc2ccc([N+](=O)[O-])cc2)CCN1C(=O)O
InChIInChI=1S/C28H29F3N6O7S/c1-3-4-22-24(18-5-7-19(8-6-18)28(29,30)31)33(13-14-35(22)26(38)39)16-27(2,40)17-34-15-23(37(43)44)32-25(34)45-21-11-9-20(10-12-21)36(41)42/h3,5-12,15,22,24,40H,1,4,13-14,16-17H2,2H3,(H,38,39)
InChIKeyYXRGWAYLNAYUHP-UHFFFAOYSA-N
XLogP5.60
TPSA168.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.64
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (CID 87063376) is 4-[2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is C=CCC1C(c2ccc(C(F)(F)F)cc2)N(CC(C)(O)Cn2cc([N+](=O)[O-])nc2Sc2ccc([N+](=O)[O-])cc2)CCN1C(=O)O.
What is the InChIKey of 4-[2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The InChIKey is YXRGWAYLNAYUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O7S/c1-3-4-22-24(18-5-7-19(8-6-18)28(29,30)31)33(13-14-35(22)26(38)39)16-27(2,40)17-34-15-23(37(43)44)32-25(34)45-21-11-9-20(10-12-21)36(41)42/h3,5-12,15,22,24,40H,1,4,13-14,16-17H2,2H3,(H,38,39).
What are the key properties of 4-[2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
4-[2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid has a molecular weight of 650.64 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87063376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).