tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate

C29H25FN2O3 — CID 58508706

IUPACtert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2F)cc1NC(=O)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C29H25FN2O3/c1-29(2,3)35-28(34)24-14-13-20(23-11-7-8-12-25(23)30)16-26(24)32-27(33)22-15-21(17-31-18-22)19-9-5-4-6-10-19/h4-18H,1-3H3,(H,32,33)
InChIKeyUGAKAGFGSHQISX-UHFFFAOYSA-N
MW468.53 g/mol
LogP6.76
Rot. Bonds5

About tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate

tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate (PubChem CID 58508706) has the molecular formula C29H25FN2O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
PubChem CID58508706
Molecular FormulaC29H25FN2O3
Molecular Weight468.53 g/mol
Exact Mass468.18
IUPAC Nametert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2F)cc1NC(=O)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C29H25FN2O3/c1-29(2,3)35-28(34)24-14-13-20(23-11-7-8-12-25(23)30)16-26(24)32-27(33)22-15-21(17-31-18-22)19-9-5-4-6-10-19/h4-18H,1-3H3,(H,32,33)
InChIKeyUGAKAGFGSHQISX-UHFFFAOYSA-N
XLogP6.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The IUPAC name of tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate (CID 58508706) is tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The canonical SMILES for tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(-c2ccccc2F)cc1NC(=O)c1cncc(-c2ccccc2)c1.
What is the InChIKey of tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The InChIKey is UGAKAGFGSHQISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O3/c1-29(2,3)35-28(34)24-14-13-20(23-11-7-8-12-25(23)30)16-26(24)32-27(33)22-15-21(17-31-18-22)19-9-5-4-6-10-19/h4-18H,1-3H3,(H,32,33).
What are the key properties of tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate has a molecular weight of 468.53 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 58508706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).