3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

C21H17F4N3O2 — CID 138714346

IUPAC3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCC(NC(=O)c1cc(-c2ccc(F)cn2)cc(C(O)C(F)(F)F)c1)c1cccnc1
InChIInChI=1S/C21H17F4N3O2/c1-12(13-3-2-6-26-10-13)28-20(30)16-8-14(18-5-4-17(22)11-27-18)7-15(9-16)19(29)21(23,24)25/h2-12,19,29H,1H3,(H,28,30)
InChIKeyPKENATMYAHVEQX-UHFFFAOYSA-N
MW419.38 g/mol
LogP4.37
Rot. Bonds5

About 3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (PubChem CID 138714346) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is 3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
PubChem CID138714346
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCC(NC(=O)c1cc(-c2ccc(F)cn2)cc(C(O)C(F)(F)F)c1)c1cccnc1
InChIInChI=1S/C21H17F4N3O2/c1-12(13-3-2-6-26-10-13)28-20(30)16-8-14(18-5-4-17(22)11-27-18)7-15(9-16)19(29)21(23,24)25/h2-12,19,29H,1H3,(H,28,30)
InChIKeyPKENATMYAHVEQX-UHFFFAOYSA-N
XLogP4.37
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide with MolForge

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Related Compounds

3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 138714371
3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-methyl-1-oxidopyridin-1-ium-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 59539605
4-fluoro-N-(1-pyridin-3-ylethyl)benzamide
CID 18162974
3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 59539723
3,4-difluoro-N-(1-pyridin-3-ylethyl)benzamide
CID 110724487
6-fluoro-N-(1-pyridin-3-ylethyl)pyridine-3-carboxamide
CID 63971799
N-(1-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 51073131
3-(1-pyridin-3-ylethylcarbamoyl)benzoic acid
CID 43523910
4-amino-3-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzamide
CID 81404468
N-[1-(3,5-difluorophenyl)ethyl]pyridine-3-carboxamide
CID 140591732
4-amino-3,5-dichloro-N-[(1S)-1-pyridin-3-ylethyl]benzamide
CID 82833170
4-fluoro-N-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]benzamide
CID 18168796

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The IUPAC name of 3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (CID 138714346) is 3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.
What is the SMILES notation for 3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The canonical SMILES for 3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is CC(NC(=O)c1cc(-c2ccc(F)cn2)cc(C(O)C(F)(F)F)c1)c1cccnc1.
What is the InChIKey of 3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The InChIKey is PKENATMYAHVEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c1-12(13-3-2-6-26-10-13)28-20(30)16-8-14(18-5-4-17(22)11-27-18)7-15(9-16)19(29)21(23,24)25/h2-12,19,29H,1H3,(H,28,30).
What are the key properties of 3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide has a molecular weight of 419.38 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is sourced from PubChem (CID 138714346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).