N-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-N'-ethyl-N'-(4-fluorophenyl)butanediamide

C21H22BrFN2O3 — CID 95763419

IUPACN-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-N'-ethyl-N'-(4-fluorophenyl)butanediamide
SMILESCCN(C(=O)CCC(=O)N[C@H](C)C(=O)c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H22BrFN2O3/c1-3-25(18-10-8-17(23)9-11-18)20(27)13-12-19(26)24-14(2)21(28)15-4-6-16(22)7-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,24,26)/t14-/m1/s1
InChIKeyMXPDVHZBTAKXHL-CQSZACIVSA-N
MW449.32 g/mol
LogP4.11
Rot. Bonds8

About N-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-N'-ethyl-N'-(4-fluorophenyl)butanediamide

N-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-N'-ethyl-N'-(4-fluorophenyl)butanediamide (PubChem CID 95763419) has the molecular formula C21H22BrFN2O3 and a molecular weight of 449.32 g/mol. Its IUPAC name is N-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-N'-ethyl-N'-(4-fluorophenyl)butanediamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-N'-ethyl-N'-(4-fluorophenyl)butanediamide
PubChem CID95763419
Molecular FormulaC21H22BrFN2O3
Molecular Weight449.32 g/mol
Exact Mass448.08
IUPAC NameN-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-N'-ethyl-N'-(4-fluorophenyl)butanediamide
SMILESCCN(C(=O)CCC(=O)N[C@H](C)C(=O)c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H22BrFN2O3/c1-3-25(18-10-8-17(23)9-11-18)20(27)13-12-19(26)24-14(2)21(28)15-4-6-16(22)7-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,24,26)/t14-/m1/s1
InChIKeyMXPDVHZBTAKXHL-CQSZACIVSA-N
XLogP4.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-N-(4-fluorophenyl)-4-hydroxypentanamide
CID 79192647
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CID 60683040
N-ethyl-N-(4-fluorophenyl)hexanamide
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N-ethyl-N-(4-fluorophenyl)-4-methoxybutanamide
CID 78883434
1-(4-bromophenyl)-2-(N-ethyl-4-fluoroanilino)ethanone
CID 63566302
N'-[1-(4-bromophenyl)-1-oxopropan-2-yl]-N-(4-phenyl-1H-pyrazol-5-yl)butanediamide
CID 167889610
3-(4-bromoanilino)-N-ethyl-N-phenylpropanamide
CID 109036445
N-[1-(4-bromophenyl)-1-oxopropan-2-yl]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-4-oxobutanamide
CID 167845803
3-bromo-N-ethyl-4-fluoro-N-(4-fluorophenyl)benzamide
CID 103706641
3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 66138051
N-ethyl-N-(4-fluorophenyl)-3,3-dimethylbutanamide
CID 78806080

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-N'-ethyl-N'-(4-fluorophenyl)butanediamide?
The IUPAC name of N-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-N'-ethyl-N'-(4-fluorophenyl)butanediamide (CID 95763419) is N-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-N'-ethyl-N'-(4-fluorophenyl)butanediamide.
What is the SMILES notation for N-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-N'-ethyl-N'-(4-fluorophenyl)butanediamide?
The canonical SMILES for N-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-N'-ethyl-N'-(4-fluorophenyl)butanediamide is CCN(C(=O)CCC(=O)N[C@H](C)C(=O)c1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-N'-ethyl-N'-(4-fluorophenyl)butanediamide?
The InChIKey is MXPDVHZBTAKXHL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22BrFN2O3/c1-3-25(18-10-8-17(23)9-11-18)20(27)13-12-19(26)24-14(2)21(28)15-4-6-16(22)7-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,24,26)/t14-/m1/s1.
What are the key properties of N-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-N'-ethyl-N'-(4-fluorophenyl)butanediamide?
N-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-N'-ethyl-N'-(4-fluorophenyl)butanediamide has a molecular weight of 449.32 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-N'-ethyl-N'-(4-fluorophenyl)butanediamide is sourced from PubChem (CID 95763419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).