N-[2-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C21H17F6N5O3 — CID 54580056

IUPACN-[2-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESO=C(NCCNC(=O)c1nc(-c2ccccc2)[nH]c1C(F)(F)F)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C21H17F6N5O3/c22-20(23,24)11-35-14-7-6-13(10-30-14)18(33)28-8-9-29-19(34)15-16(21(25,26)27)32-17(31-15)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,28,33)(H,29,34)(H,31,32)
InChIKeyISJOQUCYPIZCNB-UHFFFAOYSA-N
MW501.39 g/mol
LogP3.59
Rot. Bonds8

About N-[2-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

N-[2-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 54580056) has the molecular formula C21H17F6N5O3 and a molecular weight of 501.39 g/mol. Its IUPAC name is N-[2-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID54580056
Molecular FormulaC21H17F6N5O3
Molecular Weight501.39 g/mol
Exact Mass501.12
IUPAC NameN-[2-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESO=C(NCCNC(=O)c1nc(-c2ccccc2)[nH]c1C(F)(F)F)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C21H17F6N5O3/c22-20(23,24)11-35-14-7-6-13(10-30-14)18(33)28-8-9-29-19(34)15-16(21(25,26)27)32-17(31-15)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,28,33)(H,29,34)(H,31,32)
InChIKeyISJOQUCYPIZCNB-UHFFFAOYSA-N
XLogP3.59
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[2-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 54580056) is N-[2-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is O=C(NCCNC(=O)c1nc(-c2ccccc2)[nH]c1C(F)(F)F)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of N-[2-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is ISJOQUCYPIZCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N5O3/c22-20(23,24)11-35-14-7-6-13(10-30-14)18(33)28-8-9-29-19(34)15-16(21(25,26)27)32-17(31-15)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,28,33)(H,29,34)(H,31,32).
What are the key properties of N-[2-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
N-[2-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 501.39 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-phenyl-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 54580056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).