2-[1-(4-bromophenyl)ethyl]-3-fluoro-4-pyridin-4-ylbenzamide

C20H16BrFN2O — CID 174628360

IUPAC2-[1-(4-bromophenyl)ethyl]-3-fluoro-4-pyridin-4-ylbenzamide
SMILESCC(c1ccc(Br)cc1)c1c(C(N)=O)ccc(-c2ccncc2)c1F
InChIInChI=1S/C20H16BrFN2O/c1-12(13-2-4-15(21)5-3-13)18-17(20(23)25)7-6-16(19(18)22)14-8-10-24-11-9-14/h2-12H,1H3,(H2,23,25)
InChIKeyLFUCVYGPKXQBSK-UHFFFAOYSA-N
MW399.26 g/mol
LogP4.90
Rot. Bonds4

About 2-[1-(4-bromophenyl)ethyl]-3-fluoro-4-pyridin-4-ylbenzamide

2-[1-(4-bromophenyl)ethyl]-3-fluoro-4-pyridin-4-ylbenzamide (PubChem CID 174628360) has the molecular formula C20H16BrFN2O and a molecular weight of 399.26 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)ethyl]-3-fluoro-4-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)ethyl]-3-fluoro-4-pyridin-4-ylbenzamide
PubChem CID174628360
Molecular FormulaC20H16BrFN2O
Molecular Weight399.26 g/mol
Exact Mass398.04
IUPAC Name2-[1-(4-bromophenyl)ethyl]-3-fluoro-4-pyridin-4-ylbenzamide
SMILESCC(c1ccc(Br)cc1)c1c(C(N)=O)ccc(-c2ccncc2)c1F
InChIInChI=1S/C20H16BrFN2O/c1-12(13-2-4-15(21)5-3-13)18-17(20(23)25)7-6-16(19(18)22)14-8-10-24-11-9-14/h2-12H,1H3,(H2,23,25)
InChIKeyLFUCVYGPKXQBSK-UHFFFAOYSA-N
XLogP4.90
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)ethyl]-3-fluoro-4-pyridin-4-ylbenzamide?
The IUPAC name of 2-[1-(4-bromophenyl)ethyl]-3-fluoro-4-pyridin-4-ylbenzamide (CID 174628360) is 2-[1-(4-bromophenyl)ethyl]-3-fluoro-4-pyridin-4-ylbenzamide.
What is the SMILES notation for 2-[1-(4-bromophenyl)ethyl]-3-fluoro-4-pyridin-4-ylbenzamide?
The canonical SMILES for 2-[1-(4-bromophenyl)ethyl]-3-fluoro-4-pyridin-4-ylbenzamide is CC(c1ccc(Br)cc1)c1c(C(N)=O)ccc(-c2ccncc2)c1F.
What is the InChIKey of 2-[1-(4-bromophenyl)ethyl]-3-fluoro-4-pyridin-4-ylbenzamide?
The InChIKey is LFUCVYGPKXQBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O/c1-12(13-2-4-15(21)5-3-13)18-17(20(23)25)7-6-16(19(18)22)14-8-10-24-11-9-14/h2-12H,1H3,(H2,23,25).
What are the key properties of 2-[1-(4-bromophenyl)ethyl]-3-fluoro-4-pyridin-4-ylbenzamide?
2-[1-(4-bromophenyl)ethyl]-3-fluoro-4-pyridin-4-ylbenzamide has a molecular weight of 399.26 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)ethyl]-3-fluoro-4-pyridin-4-ylbenzamide is sourced from PubChem (CID 174628360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).