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

C43H43Br2F4N5O2 — CID 157379072

IUPAC2-(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
SMILESCc1cc(Br)ccc1Nc1c(C(=O)NCCN2CCCCC2)ccc(F)c1F.Cc1cc(Br)ccc1Nc1c(C(=O)NCCc2ccccc2)ccc(F)c1F
InChIInChI=1S/C22H19BrF2N2O.C21H24BrF2N3O/c1-14-13-16(23)7-10-19(14)27-21-17(8-9-18(24)20(21)25)22(28)26-12-11-15-5-3-2-4-6-15;1-14-13-15(22)5-8-18(14)26-20-16(6-7-17(23)19(20)24)21(28)25-9-12-27-10-3-2-4-11-27/h2-10,13,27H,11-12H2,1H3,(H,26,28);5-8,13,26H,2-4,9-12H2,1H3,(H,25,28)
InChIKeyBKQVNACRSQRHQW-UHFFFAOYSA-N
MW897.65 g/mol
LogP10.75
Rot. Bonds12

About 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

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 (PubChem CID 157379072) has the molecular formula C43H43Br2F4N5O2 and a molecular weight of 897.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID157379072
Molecular FormulaC43H43Br2F4N5O2
Molecular Weight897.65 g/mol
Exact Mass895.17
IUPAC Name2-(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
SMILESCc1cc(Br)ccc1Nc1c(C(=O)NCCN2CCCCC2)ccc(F)c1F.Cc1cc(Br)ccc1Nc1c(C(=O)NCCc2ccccc2)ccc(F)c1F
InChIInChI=1S/C22H19BrF2N2O.C21H24BrF2N3O/c1-14-13-16(23)7-10-19(14)27-21-17(8-9-18(24)20(21)25)22(28)26-12-11-15-5-3-2-4-6-15;1-14-13-15(22)5-8-18(14)26-20-16(6-7-17(23)19(20)24)21(28)25-9-12-27-10-3-2-4-11-27/h2-10,13,27H,11-12H2,1H3,(H,26,28);5-8,13,26H,2-4,9-12H2,1H3,(H,25,28)
InChIKeyBKQVNACRSQRHQW-UHFFFAOYSA-N
XLogP10.75
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.65
LogP ≤ 510.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

benzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide
CID 158164611
2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide
CID 22225998
N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide
CID 39301758
4-fluoro-2-(4-iodo-2-methylanilino)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 10173990
2-amino-4-bromo-N-(2-piperidin-1-ylethyl)benzamide
CID 79723555
5-bromo-2-(4-iodo-2-methylanilino)-N-(3-piperidin-1-ylpropyl)benzamide
CID 22225983
2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 79713946
2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid
CID 87903700
1-methyl-2-oxo-N-(2-phenylethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 142275684
N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide
CID 106547835
N-[2-(azepan-1-yl)ethyl]-2-bromo-4-chlorobenzamide
CID 103763914
2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide
CID 160739213

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Br)ccc1Nc1c(C(=O)NCCN2CCCCC2)ccc(F)c1F.Cc1cc(Br)ccc1Nc1c(C(=O)NCCc2ccccc2)ccc(F)c1F.
What is the InChIKey of 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?
The InChIKey is BKQVNACRSQRHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF2N2O.C21H24BrF2N3O/c1-14-13-16(23)7-10-19(14)27-21-17(8-9-18(24)20(21)25)22(28)26-12-11-15-5-3-2-4-6-15;1-14-13-15(22)5-8-18(14)26-20-16(6-7-17(23)19(20)24)21(28)25-9-12-27-10-3-2-4-11-27/h2-10,13,27H,11-12H2,1H3,(H,26,28);5-8,13,26H,2-4,9-12H2,1H3,(H,25,28).
What are the key properties of 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?
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 has a molecular weight of 897.65 g/mol, XLogP of 10.75, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157379072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).