5-bromo-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]furan-2-carboxamide

C17H17BrF2N2O5 — CID 27781128

IUPAC5-bromo-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]furan-2-carboxamide
SMILESCOc1cc(CN(C)C(=O)CNC(=O)c2ccc(Br)o2)ccc1OC(F)F
InChIInChI=1S/C17H17BrF2N2O5/c1-22(15(23)8-21-16(24)12-5-6-14(18)26-12)9-10-3-4-11(27-17(19)20)13(7-10)25-2/h3-7,17H,8-9H2,1-2H3,(H,21,24)
InChIKeyWOBZJBAIVXBWDY-UHFFFAOYSA-N
MW447.23 g/mol
LogP3.04
Rot. Bonds8

About 5-bromo-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]furan-2-carboxamide

5-bromo-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]furan-2-carboxamide (PubChem CID 27781128) has the molecular formula C17H17BrF2N2O5 and a molecular weight of 447.23 g/mol. Its IUPAC name is 5-bromo-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]furan-2-carboxamide
PubChem CID27781128
Molecular FormulaC17H17BrF2N2O5
Molecular Weight447.23 g/mol
Exact Mass446.03
IUPAC Name5-bromo-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]furan-2-carboxamide
SMILESCOc1cc(CN(C)C(=O)CNC(=O)c2ccc(Br)o2)ccc1OC(F)F
InChIInChI=1S/C17H17BrF2N2O5/c1-22(15(23)8-21-16(24)12-5-6-14(18)26-12)9-10-3-4-11(27-17(19)20)13(7-10)25-2/h3-7,17H,8-9H2,1-2H3,(H,21,24)
InChIKeyWOBZJBAIVXBWDY-UHFFFAOYSA-N
XLogP3.04
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]-2-methylbutanamide
CID 55930131
4-(difluoromethoxy)-N-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl]-3-methoxybenzamide
CID 31235284
5-bromo-N-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]furan-2-carboxamide
CID 17480140
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-(2-methoxyethylamino)-N-methylacetamide
CID 119717111
3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea
CID 55809265
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-N',N'-dipropylpentanediamide
CID 56550163
5-bromo-N-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-2-oxoethyl]furan-2-carboxamide
CID 75467426
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-hydroxy-N-methylbenzamide
CID 31153420
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
5-bromo-N-[2-[1-(2-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]furan-2-carboxamide
CID 55580820
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 55409823
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809759

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]furan-2-carboxamide (CID 27781128) is 5-bromo-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]furan-2-carboxamide is COc1cc(CN(C)C(=O)CNC(=O)c2ccc(Br)o2)ccc1OC(F)F.
What is the InChIKey of 5-bromo-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]furan-2-carboxamide?
The InChIKey is WOBZJBAIVXBWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2N2O5/c1-22(15(23)8-21-16(24)12-5-6-14(18)26-12)9-10-3-4-11(27-17(19)20)13(7-10)25-2/h3-7,17H,8-9H2,1-2H3,(H,21,24).
What are the key properties of 5-bromo-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]furan-2-carboxamide?
5-bromo-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 447.23 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 27781128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).