N-[5-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide

C26H31F3N6O — CID 167133187

IUPACN-[5-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1c(CCCc2ccccc2)ccc1C(=O)Nc1cc(C/C(=N/N)NN)ccc1C(F)(F)F
InChIInChI=1S/C26H31F3N6O/c1-17(2)35-20(10-6-9-18-7-4-3-5-8-18)12-14-23(35)25(36)32-22-15-19(16-24(33-30)34-31)11-13-21(22)26(27,28)29/h3-5,7-8,11-15,17H,6,9-10,16,30-31H2,1-2H3,(H,32,36)(H,33,34)
InChIKeyNBCNCBOTUZNDEN-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.79
Rot. Bonds9

About N-[5-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide

N-[5-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 167133187) has the molecular formula C26H31F3N6O and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[5-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID167133187
Molecular FormulaC26H31F3N6O
Molecular Weight500.57 g/mol
Exact Mass500.25
IUPAC NameN-[5-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1c(CCCc2ccccc2)ccc1C(=O)Nc1cc(C/C(=N/N)NN)ccc1C(F)(F)F
InChIInChI=1S/C26H31F3N6O/c1-17(2)35-20(10-6-9-18-7-4-3-5-8-18)12-14-23(35)25(36)32-22-15-19(16-24(33-30)34-31)11-13-21(22)26(27,28)29/h3-5,7-8,11-15,17H,6,9-10,16,30-31H2,1-2H3,(H,32,36)(H,33,34)
InChIKeyNBCNCBOTUZNDEN-UHFFFAOYSA-N
XLogP4.79
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-[5-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-[5-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide (CID 167133187) is N-[5-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-[5-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-[5-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1c(CCCc2ccccc2)ccc1C(=O)Nc1cc(C/C(=N/N)NN)ccc1C(F)(F)F.
What is the InChIKey of N-[5-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is NBCNCBOTUZNDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O/c1-17(2)35-20(10-6-9-18-7-4-3-5-8-18)12-14-23(35)25(36)32-22-15-19(16-24(33-30)34-31)11-13-21(22)26(27,28)29/h3-5,7-8,11-15,17H,6,9-10,16,30-31H2,1-2H3,(H,32,36)(H,33,34).
What are the key properties of N-[5-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide?
N-[5-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 500.57 g/mol, XLogP of 4.79, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 167133187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).