methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-2-[4-(2,2-difluoroethoxy)phenyl]acetate

C19H16BrF2N5O4 — CID 166320683

IUPACmethyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-2-[4-(2,2-difluoroethoxy)phenyl]acetate
SMILESCOC(=O)C(NC(=O)c1cc(Br)ccc1-n1cnnn1)c1ccc(OCC(F)F)cc1
InChIInChI=1S/C19H16BrF2N5O4/c1-30-19(29)17(11-2-5-13(6-3-11)31-9-16(21)22)24-18(28)14-8-12(20)4-7-15(14)27-10-23-25-26-27/h2-8,10,16-17H,9H2,1H3,(H,24,28)
InChIKeyZRWCZUOHWFVJKO-UHFFFAOYSA-N
MW496.27 g/mol
LogP2.71
Rot. Bonds8

About methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-2-[4-(2,2-difluoroethoxy)phenyl]acetate

methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-2-[4-(2,2-difluoroethoxy)phenyl]acetate (PubChem CID 166320683) has the molecular formula C19H16BrF2N5O4 and a molecular weight of 496.27 g/mol. Its IUPAC name is methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-2-[4-(2,2-difluoroethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-2-[4-(2,2-difluoroethoxy)phenyl]acetate
PubChem CID166320683
Molecular FormulaC19H16BrF2N5O4
Molecular Weight496.27 g/mol
Exact Mass495.04
IUPAC Namemethyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-2-[4-(2,2-difluoroethoxy)phenyl]acetate
SMILESCOC(=O)C(NC(=O)c1cc(Br)ccc1-n1cnnn1)c1ccc(OCC(F)F)cc1
InChIInChI=1S/C19H16BrF2N5O4/c1-30-19(29)17(11-2-5-13(6-3-11)31-9-16(21)22)24-18(28)14-8-12(20)4-7-15(14)27-10-23-25-26-27/h2-8,10,16-17H,9H2,1H3,(H,24,28)
InChIKeyZRWCZUOHWFVJKO-UHFFFAOYSA-N
XLogP2.71
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-2-[4-(2,2-difluoroethoxy)phenyl]acetate with MolForge

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Related Compounds

methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate
CID 45370251
5-bromo-N-[(4-fluorophenyl)methyl]-2-(tetrazol-1-yl)benzamide
CID 42569387
methyl (2S)-2-[[5-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate
CID 42580732
methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate
CID 95154759
N-(2-acetylphenyl)-5-bromo-2-(tetrazol-1-yl)benzamide
CID 29135709
methyl (2R,3S)-2-[[4-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-methylpentanoate
CID 96565035
N-(1-methoxypropan-2-yl)-2-(tetrazol-1-yl)benzamide
CID 46642572
5-bromo-N-[2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(tetrazol-1-yl)benzamide
CID 118985913
5-bromo-N-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)benzamide
CID 42571607
5-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(tetrazol-1-yl)benzamide
CID 29131110
N-(5-methylhexan-2-yl)-2-(tetrazol-1-yl)benzamide
CID 78789374
methyl 2-[[5-fluoro-2-(tetrazol-1-yl)benzoyl]amino]acetate
CID 29140117

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-2-[4-(2,2-difluoroethoxy)phenyl]acetate?
The IUPAC name of methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-2-[4-(2,2-difluoroethoxy)phenyl]acetate (CID 166320683) is methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-2-[4-(2,2-difluoroethoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-2-[4-(2,2-difluoroethoxy)phenyl]acetate?
The canonical SMILES for methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-2-[4-(2,2-difluoroethoxy)phenyl]acetate is COC(=O)C(NC(=O)c1cc(Br)ccc1-n1cnnn1)c1ccc(OCC(F)F)cc1.
What is the InChIKey of methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-2-[4-(2,2-difluoroethoxy)phenyl]acetate?
The InChIKey is ZRWCZUOHWFVJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2N5O4/c1-30-19(29)17(11-2-5-13(6-3-11)31-9-16(21)22)24-18(28)14-8-12(20)4-7-15(14)27-10-23-25-26-27/h2-8,10,16-17H,9H2,1H3,(H,24,28).
What are the key properties of methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-2-[4-(2,2-difluoroethoxy)phenyl]acetate?
methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-2-[4-(2,2-difluoroethoxy)phenyl]acetate has a molecular weight of 496.27 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-2-[4-(2,2-difluoroethoxy)phenyl]acetate is sourced from PubChem (CID 166320683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).