N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(trifluoromethoxy)benzamide

C24H20F3N5O4 — CID 66658405

IUPACN-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(trifluoromethoxy)benzamide
SMILESNN(C(=O)C(O)C(NC(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H20F3N5O4/c25-24(26,27)36-17-9-6-15(7-10-17)22(34)31-20(14-4-2-1-3-5-14)21(33)23(35)32(28)16-8-11-18-19(12-16)30-13-29-18/h1-13,20-21,33H,28H2,(H,29,30)(H,31,34)
InChIKeyDLILXGIUBHERTL-UHFFFAOYSA-N
MW499.45 g/mol
LogP3.20
Rot. Bonds7

About N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(trifluoromethoxy)benzamide

N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(trifluoromethoxy)benzamide (PubChem CID 66658405) has the molecular formula C24H20F3N5O4 and a molecular weight of 499.45 g/mol. Its IUPAC name is N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(trifluoromethoxy)benzamide
PubChem CID66658405
Molecular FormulaC24H20F3N5O4
Molecular Weight499.45 g/mol
Exact Mass499.15
IUPAC NameN-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(trifluoromethoxy)benzamide
SMILESNN(C(=O)C(O)C(NC(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H20F3N5O4/c25-24(26,27)36-17-9-6-15(7-10-17)22(34)31-20(14-4-2-1-3-5-14)21(33)23(35)32(28)16-8-11-18-19(12-16)30-13-29-18/h1-13,20-21,33H,28H2,(H,29,30)(H,31,34)
InChIKeyDLILXGIUBHERTL-UHFFFAOYSA-N
XLogP3.20
TPSA133.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(trifluoromethoxy)benzamide (CID 66658405) is N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(trifluoromethoxy)benzamide is NN(C(=O)C(O)C(NC(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is DLILXGIUBHERTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O4/c25-24(26,27)36-17-9-6-15(7-10-17)22(34)31-20(14-4-2-1-3-5-14)21(33)23(35)32(28)16-8-11-18-19(12-16)30-13-29-18/h1-13,20-21,33H,28H2,(H,29,30)(H,31,34).
What are the key properties of N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(trifluoromethoxy)benzamide?
N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 499.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[amino(3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 66658405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).