N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide

C20H20BrFN2O2 — CID 32983634

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)C1(c2cccc(F)c2)CCC1
InChIInChI=1S/C20H20BrFN2O2/c1-13-10-15(21)6-7-17(13)24-18(25)12-23-19(26)20(8-3-9-20)14-4-2-5-16(22)11-14/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,23,26)(H,24,25)
InChIKeyJLFSTDOAAXFHSZ-UHFFFAOYSA-N
MW419.29 g/mol
LogP4.07
Rot. Bonds5

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide (PubChem CID 32983634) has the molecular formula C20H20BrFN2O2 and a molecular weight of 419.29 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide
PubChem CID32983634
Molecular FormulaC20H20BrFN2O2
Molecular Weight419.29 g/mol
Exact Mass418.07
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)C1(c2cccc(F)c2)CCC1
InChIInChI=1S/C20H20BrFN2O2/c1-13-10-15(21)6-7-17(13)24-18(25)12-23-19(26)20(8-3-9-20)14-4-2-5-16(22)11-14/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,23,26)(H,24,25)
InChIKeyJLFSTDOAAXFHSZ-UHFFFAOYSA-N
XLogP4.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 112761225
N-(4-chloro-2-methylphenyl)-1-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 52559237
2-[[1-(3-fluorophenyl)cyclobutanecarbonyl]amino]acetic acid
CID 119171698
N-(4-bromo-2-methylphenyl)-2-[(1-phenylcyclobutyl)methylcarbamoylamino]acetamide
CID 52550986
1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]cyclobutane-1-carboxamide
CID 119500175
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 55900607
3-[[1-(3-fluorophenyl)cyclobutanecarbonyl]amino]-2-methylbenzamide
CID 86982921
3-[[1-(3-fluorophenyl)cyclobutanecarbonyl]amino]-2-methylpropanoic acid
CID 119237684
1-(4-bromo-2-methylphenyl)-3-(3-fluorophenyl)urea
CID 54911411
N-[2-[(S)-tert-butylsulfinyl]ethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 95623396
1-(3-fluorophenyl)-N-[(1-hydroxycyclobutyl)methyl]cyclohexane-1-carboxamide
CID 111445692
N-[2-(4-bromoanilino)-2-oxoethyl]-1-phenylcyclopentane-1-carboxamide
CID 112846002

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide (CID 32983634) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)C1(c2cccc(F)c2)CCC1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide?
The InChIKey is JLFSTDOAAXFHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O2/c1-13-10-15(21)6-7-17(13)24-18(25)12-23-19(26)20(8-3-9-20)14-4-2-5-16(22)11-14/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide has a molecular weight of 419.29 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 32983634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).