4-bromo-2-[(2-cyclopropylacetyl)amino]-5-fluorobenzamide;tert-butyl carbamate

C17H23BrFN3O4 — CID 178029798

IUPAC4-bromo-2-[(2-cyclopropylacetyl)amino]-5-fluorobenzamide;tert-butyl carbamate
SMILESCC(C)(C)OC(N)=O.NC(=O)c1cc(F)c(Br)cc1NC(=O)CC1CC1
InChIInChI=1S/C12H12BrFN2O2.C5H11NO2/c13-8-5-10(7(12(15)18)4-9(8)14)16-11(17)3-6-1-2-6;1-5(2,3)8-4(6)7/h4-6H,1-3H2,(H2,15,18)(H,16,17);1-3H3,(H2,6,7)
InChIKeyMUXHCHAMPYLRAX-UHFFFAOYSA-N
MW432.29 g/mol
LogP3.31
Rot. Bonds4

About 4-bromo-2-[(2-cyclopropylacetyl)amino]-5-fluorobenzamide;tert-butyl carbamate

4-bromo-2-[(2-cyclopropylacetyl)amino]-5-fluorobenzamide;tert-butyl carbamate (PubChem CID 178029798) has the molecular formula C17H23BrFN3O4 and a molecular weight of 432.29 g/mol. Its IUPAC name is 4-bromo-2-[(2-cyclopropylacetyl)amino]-5-fluorobenzamide;tert-butyl carbamate.

Molecular Properties

Compound Name4-bromo-2-[(2-cyclopropylacetyl)amino]-5-fluorobenzamide;tert-butyl carbamate
PubChem CID178029798
Molecular FormulaC17H23BrFN3O4
Molecular Weight432.29 g/mol
Exact Mass431.09
IUPAC Name4-bromo-2-[(2-cyclopropylacetyl)amino]-5-fluorobenzamide;tert-butyl carbamate
SMILESCC(C)(C)OC(N)=O.NC(=O)c1cc(F)c(Br)cc1NC(=O)CC1CC1
InChIInChI=1S/C12H12BrFN2O2.C5H11NO2/c13-8-5-10(7(12(15)18)4-9(8)14)16-11(17)3-6-1-2-6;1-5(2,3)8-4(6)7/h4-6H,1-3H2,(H2,15,18)(H,16,17);1-3H3,(H2,6,7)
InChIKeyMUXHCHAMPYLRAX-UHFFFAOYSA-N
XLogP3.31
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-2-carbamoyl-4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide;tert-butyl formate
CID 178029268
tert-butyl N-[2-(5-bromo-2-carbamoyl-4-phosphanylanilino)-2-oxoethyl]carbamate
CID 178029170
N-(4-bromo-2,5-difluorophenyl)-2-piperidin-4-ylacetamide
CID 107611674
N-(4-bromo-2,5-difluorophenyl)-2-(cyclopropylmethylamino)acetamide
CID 107611744
2-(azetidin-3-yl)-N-(5-bromo-2,4-difluorophenyl)acetamide
CID 102853698
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid
CID 160872477
tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate
CID 106812324
tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate
CID 102852789
2-[(2-cyclopropylacetyl)amino]-4-fluorobenzoic acid
CID 43358568
2-cyclopropyl-N-(3,6-dichloropyridazin-4-yl)acetamide
CID 166330081
4-bromo-2,5-difluorobenzamide
CID 53418047

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-cyclopropylacetyl)amino]-5-fluorobenzamide;tert-butyl carbamate?
The IUPAC name of 4-bromo-2-[(2-cyclopropylacetyl)amino]-5-fluorobenzamide;tert-butyl carbamate (CID 178029798) is 4-bromo-2-[(2-cyclopropylacetyl)amino]-5-fluorobenzamide;tert-butyl carbamate.
What is the SMILES notation for 4-bromo-2-[(2-cyclopropylacetyl)amino]-5-fluorobenzamide;tert-butyl carbamate?
The canonical SMILES for 4-bromo-2-[(2-cyclopropylacetyl)amino]-5-fluorobenzamide;tert-butyl carbamate is CC(C)(C)OC(N)=O.NC(=O)c1cc(F)c(Br)cc1NC(=O)CC1CC1.
What is the InChIKey of 4-bromo-2-[(2-cyclopropylacetyl)amino]-5-fluorobenzamide;tert-butyl carbamate?
The InChIKey is MUXHCHAMPYLRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2.C5H11NO2/c13-8-5-10(7(12(15)18)4-9(8)14)16-11(17)3-6-1-2-6;1-5(2,3)8-4(6)7/h4-6H,1-3H2,(H2,15,18)(H,16,17);1-3H3,(H2,6,7).
What are the key properties of 4-bromo-2-[(2-cyclopropylacetyl)amino]-5-fluorobenzamide;tert-butyl carbamate?
4-bromo-2-[(2-cyclopropylacetyl)amino]-5-fluorobenzamide;tert-butyl carbamate has a molecular weight of 432.29 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-cyclopropylacetyl)amino]-5-fluorobenzamide;tert-butyl carbamate is sourced from PubChem (CID 178029798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).