tert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate

C23H21BrN2O3 — CID 58508787

IUPACtert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1ccc(Br)cn1
InChIInChI=1S/C23H21BrN2O3/c1-23(2,3)29-22(28)18-11-9-16(15-7-5-4-6-8-15)13-20(18)26-21(27)19-12-10-17(24)14-25-19/h4-14H,1-3H3,(H,26,27)
InChIKeyPYSPWJZUSHAGAN-UHFFFAOYSA-N
MW453.34 g/mol
LogP5.72
Rot. Bonds4

About tert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate

tert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate (PubChem CID 58508787) has the molecular formula C23H21BrN2O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is tert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate
PubChem CID58508787
Molecular FormulaC23H21BrN2O3
Molecular Weight453.34 g/mol
Exact Mass452.07
IUPAC Nametert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1ccc(Br)cn1
InChIInChI=1S/C23H21BrN2O3/c1-23(2,3)29-22(28)18-11-9-16(15-7-5-4-6-8-15)13-20(18)26-21(27)19-12-10-17(24)14-25-19/h4-14H,1-3H3,(H,26,27)
InChIKeyPYSPWJZUSHAGAN-UHFFFAOYSA-N
XLogP5.72
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid
CID 160517661
tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-phenylbenzoate
CID 58508644
tert-butyl 2-[[4-(dimethylamino)-2-methylbenzoyl]amino]-4-phenylbenzoate
CID 58508662
tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-(2-nitrophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
CID 160708996
tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
CID 58508706
tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 142764678
tert-butyl 2-[(2-hydroxy-4-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoate
CID 58508424
tert-butyl 2-[(5-cyclohexyl-2-hydroxybenzoyl)amino]-4-phenylbenzoate
CID 58508599
tert-butyl 2-[[5-(4-hydroxypiperidin-1-yl)-2-methylbenzoyl]amino]-4-phenylbenzoate
CID 58508608
tert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid
CID 159182019
tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate
CID 101154818
5-bromo-N-(3-phenyl-2-propylphenyl)pyridine-2-carboxamide
CID 129274026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate?
The IUPAC name of tert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate (CID 58508787) is tert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate.
What is the SMILES notation for tert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate?
The canonical SMILES for tert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate is CC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1ccc(Br)cn1.
What is the InChIKey of tert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate?
The InChIKey is PYSPWJZUSHAGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O3/c1-23(2,3)29-22(28)18-11-9-16(15-7-5-4-6-8-15)13-20(18)26-21(27)19-12-10-17(24)14-25-19/h4-14H,1-3H3,(H,26,27).
What are the key properties of tert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate?
tert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate has a molecular weight of 453.34 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate is sourced from PubChem (CID 58508787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).