3-acetamido-N-[(3-bromo-5-fluorophenyl)methyl]-3-(4-chlorophenyl)propanamide

C18H17BrClFN2O2 — CID 55907654

IUPAC3-acetamido-N-[(3-bromo-5-fluorophenyl)methyl]-3-(4-chlorophenyl)propanamide
SMILESCC(=O)NC(CC(=O)NCc1cc(F)cc(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17BrClFN2O2/c1-11(24)23-17(13-2-4-15(20)5-3-13)9-18(25)22-10-12-6-14(19)8-16(21)7-12/h2-8,17H,9-10H2,1H3,(H,22,25)(H,23,24)
InChIKeyPDLXMXAAYZFCCF-UHFFFAOYSA-N
MW427.70 g/mol
LogP4.13
Rot. Bonds6

About 3-acetamido-N-[(3-bromo-5-fluorophenyl)methyl]-3-(4-chlorophenyl)propanamide

3-acetamido-N-[(3-bromo-5-fluorophenyl)methyl]-3-(4-chlorophenyl)propanamide (PubChem CID 55907654) has the molecular formula C18H17BrClFN2O2 and a molecular weight of 427.70 g/mol. Its IUPAC name is 3-acetamido-N-[(3-bromo-5-fluorophenyl)methyl]-3-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name3-acetamido-N-[(3-bromo-5-fluorophenyl)methyl]-3-(4-chlorophenyl)propanamide
PubChem CID55907654
Molecular FormulaC18H17BrClFN2O2
Molecular Weight427.70 g/mol
Exact Mass426.01
IUPAC Name3-acetamido-N-[(3-bromo-5-fluorophenyl)methyl]-3-(4-chlorophenyl)propanamide
SMILESCC(=O)NC(CC(=O)NCc1cc(F)cc(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17BrClFN2O2/c1-11(24)23-17(13-2-4-15(20)5-3-13)9-18(25)22-10-12-6-14(19)8-16(21)7-12/h2-8,17H,9-10H2,1H3,(H,22,25)(H,23,24)
InChIKeyPDLXMXAAYZFCCF-UHFFFAOYSA-N
XLogP4.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.70
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(3-bromo-5-fluorophenyl)methyl]-3-(4-chlorophenyl)propanamide?
The IUPAC name of 3-acetamido-N-[(3-bromo-5-fluorophenyl)methyl]-3-(4-chlorophenyl)propanamide (CID 55907654) is 3-acetamido-N-[(3-bromo-5-fluorophenyl)methyl]-3-(4-chlorophenyl)propanamide.
What is the SMILES notation for 3-acetamido-N-[(3-bromo-5-fluorophenyl)methyl]-3-(4-chlorophenyl)propanamide?
The canonical SMILES for 3-acetamido-N-[(3-bromo-5-fluorophenyl)methyl]-3-(4-chlorophenyl)propanamide is CC(=O)NC(CC(=O)NCc1cc(F)cc(Br)c1)c1ccc(Cl)cc1.
What is the InChIKey of 3-acetamido-N-[(3-bromo-5-fluorophenyl)methyl]-3-(4-chlorophenyl)propanamide?
The InChIKey is PDLXMXAAYZFCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClFN2O2/c1-11(24)23-17(13-2-4-15(20)5-3-13)9-18(25)22-10-12-6-14(19)8-16(21)7-12/h2-8,17H,9-10H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 3-acetamido-N-[(3-bromo-5-fluorophenyl)methyl]-3-(4-chlorophenyl)propanamide?
3-acetamido-N-[(3-bromo-5-fluorophenyl)methyl]-3-(4-chlorophenyl)propanamide has a molecular weight of 427.70 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(3-bromo-5-fluorophenyl)methyl]-3-(4-chlorophenyl)propanamide is sourced from PubChem (CID 55907654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).