2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide

C35H34Br2F4N4O4 — CID 160739213

IUPAC2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide
SMILESCc1cc(Br)ccc1Nc1c(C(=O)NOC(C)C)ccc(F)c1F.Cc1cc(Br)ccc1Nc1c(C(=O)NOC2CCC2)ccc(F)c1F
InChIInChI=1S/C18H17BrF2N2O2.C17H17BrF2N2O2/c1-10-9-11(19)5-8-15(10)22-17-13(6-7-14(20)16(17)21)18(24)23-25-12-3-2-4-12;1-9(2)24-22-17(23)12-5-6-13(19)15(20)16(12)21-14-7-4-11(18)8-10(14)3/h5-9,12,22H,2-4H2,1H3,(H,23,24);4-9,21H,1-3H3,(H,22,23)
InChIKeyRVIUJFJKQXLGNR-UHFFFAOYSA-N
MW810.48 g/mol
LogP9.84
Rot. Bonds10

About 2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide

2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide (PubChem CID 160739213) has the molecular formula C35H34Br2F4N4O4 and a molecular weight of 810.48 g/mol. Its IUPAC name is 2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide
PubChem CID160739213
Molecular FormulaC35H34Br2F4N4O4
Molecular Weight810.48 g/mol
Exact Mass808.09
IUPAC Name2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide
SMILESCc1cc(Br)ccc1Nc1c(C(=O)NOC(C)C)ccc(F)c1F.Cc1cc(Br)ccc1Nc1c(C(=O)NOC2CCC2)ccc(F)c1F
InChIInChI=1S/C18H17BrF2N2O2.C17H17BrF2N2O2/c1-10-9-11(19)5-8-15(10)22-17-13(6-7-14(20)16(17)21)18(24)23-25-12-3-2-4-12;1-9(2)24-22-17(23)12-5-6-13(19)15(20)16(12)21-14-7-4-11(18)8-10(14)3/h5-9,12,22H,2-4H2,1H3,(H,23,24);4-9,21H,1-3H3,(H,22,23)
InChIKeyRVIUJFJKQXLGNR-UHFFFAOYSA-N
XLogP9.84
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.48
LogP ≤ 59.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide
CID 22225998
3-fluoro-2-(4-iodo-2-methylanilino)-N-propan-2-yloxybenzamide
CID 150751451
2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine
CID 62533328
benzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide
CID 158164611
2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-piperidin-1-ylethyl)benzamide
CID 157379072
4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide
CID 87855275
N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide
CID 22286539
2-(2-chloro-4-methylanilino)-3,4-difluoro-N-(fluoromethoxy)benzamide
CID 143074005
N-[cyclobutyl(hydroxy)methoxy]-4-fluoro-2-(4-iodo-2-methylanilino)benzamide
CID 22285937
1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone
CID 23526715
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane
CID 164602895
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-hydroxybenzamide
CID 143223156

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide?
The IUPAC name of 2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide (CID 160739213) is 2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide.
What is the SMILES notation for 2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide?
The canonical SMILES for 2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide is Cc1cc(Br)ccc1Nc1c(C(=O)NOC(C)C)ccc(F)c1F.Cc1cc(Br)ccc1Nc1c(C(=O)NOC2CCC2)ccc(F)c1F.
What is the InChIKey of 2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide?
The InChIKey is RVIUJFJKQXLGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N2O2.C17H17BrF2N2O2/c1-10-9-11(19)5-8-15(10)22-17-13(6-7-14(20)16(17)21)18(24)23-25-12-3-2-4-12;1-9(2)24-22-17(23)12-5-6-13(19)15(20)16(12)21-14-7-4-11(18)8-10(14)3/h5-9,12,22H,2-4H2,1H3,(H,23,24);4-9,21H,1-3H3,(H,22,23).
What are the key properties of 2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide?
2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide has a molecular weight of 810.48 g/mol, XLogP of 9.84, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide is sourced from PubChem (CID 160739213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).