tert-butyl 4-phenyl-2-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]benzoate

C28H25N3O3 — CID 58508628

IUPACtert-butyl 4-phenyl-2-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cncc(-c2cccnc2)c1
InChIInChI=1S/C28H25N3O3/c1-28(2,3)34-27(33)24-12-11-20(19-8-5-4-6-9-19)15-25(24)31-26(32)23-14-22(17-30-18-23)21-10-7-13-29-16-21/h4-18H,1-3H3,(H,31,32)
InChIKeyYKJDPTQUDOFNAF-UHFFFAOYSA-N
MW451.53 g/mol
LogP6.02
Rot. Bonds5

About tert-butyl 4-phenyl-2-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]benzoate

tert-butyl 4-phenyl-2-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]benzoate (PubChem CID 58508628) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is tert-butyl 4-phenyl-2-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-phenyl-2-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]benzoate
PubChem CID58508628
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Nametert-butyl 4-phenyl-2-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cncc(-c2cccnc2)c1
InChIInChI=1S/C28H25N3O3/c1-28(2,3)34-27(33)24-12-11-20(19-8-5-4-6-9-19)15-25(24)31-26(32)23-14-22(17-30-18-23)21-10-7-13-29-16-21/h4-18H,1-3H3,(H,31,32)
InChIKeyYKJDPTQUDOFNAF-UHFFFAOYSA-N
XLogP6.02
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 40076
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CID 3162289
CID 3162289
CID 53492819
CID 53492819
CID 66599892
CID 66599892
CID 70833120
CID 70833120
CID 71115401
CID 71115401
CID 71282961
CID 71282961
CID 127027582
CID 127027582
CID 127028206
CID 127028206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-phenyl-2-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]benzoate?
The IUPAC name of tert-butyl 4-phenyl-2-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]benzoate (CID 58508628) is tert-butyl 4-phenyl-2-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-phenyl-2-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]benzoate?
The canonical SMILES for tert-butyl 4-phenyl-2-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cncc(-c2cccnc2)c1.
What is the InChIKey of tert-butyl 4-phenyl-2-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]benzoate?
The InChIKey is YKJDPTQUDOFNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-28(2,3)34-27(33)24-12-11-20(19-8-5-4-6-9-19)15-25(24)31-26(32)23-14-22(17-30-18-23)21-10-7-13-29-16-21/h4-18H,1-3H3,(H,31,32).
What are the key properties of tert-butyl 4-phenyl-2-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]benzoate?
tert-butyl 4-phenyl-2-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]benzoate has a molecular weight of 451.53 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-phenyl-2-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 58508628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).