tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate

C19H20BrFN2O3 — CID 165118530

IUPACtert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(NC(=O)c2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C19H20BrFN2O3/c1-19(2,3)26-18(25)22-11-12-4-7-14(8-5-12)23-17(24)13-6-9-15(20)16(21)10-13/h4-10H,11H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyWDTLUSFPIKOKAP-UHFFFAOYSA-N
MW423.28 g/mol
LogP4.87
Rot. Bonds4

About tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate

tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate (PubChem CID 165118530) has the molecular formula C19H20BrFN2O3 and a molecular weight of 423.28 g/mol. Its IUPAC name is tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate
PubChem CID165118530
Molecular FormulaC19H20BrFN2O3
Molecular Weight423.28 g/mol
Exact Mass422.06
IUPAC Nametert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(NC(=O)c2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C19H20BrFN2O3/c1-19(2,3)26-18(25)22-11-12-4-7-14(8-5-12)23-17(24)13-6-9-15(20)16(21)10-13/h4-10H,11H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyWDTLUSFPIKOKAP-UHFFFAOYSA-N
XLogP4.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl N-[[4-[(2,4-difluorophenyl)carbamoyl]phenyl]methyl]carbamate
CID 9078733
tert-butyl N-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 54015016
tert-butyl N-[[4-[(3,5-dichloro-4-hydroxybenzoyl)amino]phenyl]methyl]carbamate
CID 143492212
4-bromo-3-fluoro-N-(4-methylsulfanylphenyl)benzamide
CID 47421930
4-bromo-N-(4-bromo-3-fluorophenyl)-3-fluorobenzamide
CID 65435198
tert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 9072686
4-bromo-3-fluoro-N-[(4-methylphenyl)methyl]benzamide
CID 47421954
tert-butyl N-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917493
tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate
CID 176515908
tert-butyl N-[[4-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 9077789

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate (CID 165118530) is tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2ccc(Br)c(F)c2)cc1.
What is the InChIKey of tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate?
The InChIKey is WDTLUSFPIKOKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O3/c1-19(2,3)26-18(25)22-11-12-4-7-14(8-5-12)23-17(24)13-6-9-15(20)16(21)10-13/h4-10H,11H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate?
tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate has a molecular weight of 423.28 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate is sourced from PubChem (CID 165118530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).