4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid

C28H28ClF3N6O7S — CID 87063398

IUPAC4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid
SMILESC[C@](O)(CN1CCN(C(=O)O)CC1CC=Cc1ccc(C(F)(F)F)cc1)Cn1cc([N+](=O)[O-])nc1Sc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C28H28ClF3N6O7S/c1-27(41,17-36-15-23(38(44)45)33-25(36)46-24-21(29)6-3-7-22(24)37(42)43)16-35-13-12-34(26(39)40)14-20(35)5-2-4-18-8-10-19(11-9-18)28(30,31)32/h2-4,6-11,15,20,41H,5,12-14,16-17H2,1H3,(H,39,40)/t20?,27-/m0/s1
InChIKeyHALFGXDGHWEJEW-OHMHCFLMSA-N
MW685.08 g/mol
LogP6.04
Rot. Bonds11

About 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid

4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid (PubChem CID 87063398) has the molecular formula C28H28ClF3N6O7S and a molecular weight of 685.08 g/mol. Its IUPAC name is 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid
PubChem CID87063398
Molecular FormulaC28H28ClF3N6O7S
Molecular Weight685.08 g/mol
Exact Mass684.14
IUPAC Name4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid
SMILESC[C@](O)(CN1CCN(C(=O)O)CC1CC=Cc1ccc(C(F)(F)F)cc1)Cn1cc([N+](=O)[O-])nc1Sc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C28H28ClF3N6O7S/c1-27(41,17-36-15-23(38(44)45)33-25(36)46-24-21(29)6-3-7-22(24)37(42)43)16-35-13-12-34(26(39)40)14-20(35)5-2-4-18-8-10-19(11-9-18)28(30,31)32/h2-4,6-11,15,20,41H,5,12-14,16-17H2,1H3,(H,39,40)/t20?,27-/m0/s1
InChIKeyHALFGXDGHWEJEW-OHMHCFLMSA-N
XLogP6.04
TPSA168.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.08
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid (CID 87063398) is 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid is C[C@](O)(CN1CCN(C(=O)O)CC1CC=Cc1ccc(C(F)(F)F)cc1)Cn1cc([N+](=O)[O-])nc1Sc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid?
The InChIKey is HALFGXDGHWEJEW-OHMHCFLMSA-N. The full InChI is InChI=1S/C28H28ClF3N6O7S/c1-27(41,17-36-15-23(38(44)45)33-25(36)46-24-21(29)6-3-7-22(24)37(42)43)16-35-13-12-34(26(39)40)14-20(35)5-2-4-18-8-10-19(11-9-18)28(30,31)32/h2-4,6-11,15,20,41H,5,12-14,16-17H2,1H3,(H,39,40)/t20?,27-/m0/s1.
What are the key properties of 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid?
4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid has a molecular weight of 685.08 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87063398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).