N-[3-bromo-5-(trifluoromethyl)phenyl]-3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide

C22H15BrF3N3O2 — CID 58674568

IUPACN-[3-bromo-5-(trifluoromethyl)phenyl]-3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide
SMILESN#Cc1cc(Oc2cccc(CCC(=O)Nc3cc(Br)cc(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C22H15BrF3N3O2/c23-16-9-15(22(24,25)26)10-17(11-16)29-21(30)5-4-14-2-1-3-19(8-14)31-20-6-7-28-18(12-20)13-27/h1-3,6-12H,4-5H2,(H,29,30)
InChIKeyISXIHXWPVXEAPP-UHFFFAOYSA-N
MW490.28 g/mol
LogP6.10
Rot. Bonds6

About N-[3-bromo-5-(trifluoromethyl)phenyl]-3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide

N-[3-bromo-5-(trifluoromethyl)phenyl]-3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide (PubChem CID 58674568) has the molecular formula C22H15BrF3N3O2 and a molecular weight of 490.28 g/mol. Its IUPAC name is N-[3-bromo-5-(trifluoromethyl)phenyl]-3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-bromo-5-(trifluoromethyl)phenyl]-3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide
PubChem CID58674568
Molecular FormulaC22H15BrF3N3O2
Molecular Weight490.28 g/mol
Exact Mass489.03
IUPAC NameN-[3-bromo-5-(trifluoromethyl)phenyl]-3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide
SMILESN#Cc1cc(Oc2cccc(CCC(=O)Nc3cc(Br)cc(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C22H15BrF3N3O2/c23-16-9-15(22(24,25)26)10-17(11-16)29-21(30)5-4-14-2-1-3-19(8-14)31-20-6-7-28-18(12-20)13-27/h1-3,6-12H,4-5H2,(H,29,30)
InChIKeyISXIHXWPVXEAPP-UHFFFAOYSA-N
XLogP6.10
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.28
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]phenoxy]pyridine-2-carboxamide
CID 11683382
3-[4-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]propanamide
CID 161401110
4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 58674619
3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]propanamide
CID 58674427
N-[3-amino-5-(trifluoromethyl)phenyl]-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide
CID 58674611
3-[3-[(2-amino-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 58674525
4-[[3-[3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]methyl]pyridine-2-carboxamide
CID 91430859
[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid
CID 68683053
3-[3-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanamide
CID 162582215
N'-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-N-methylpentanediamide
CID 166227041
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(2-methyl-2-oxidohydrazinyl)-4-pyridinyl]oxy]phenyl]propanamide
CID 163922153
3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 58674309

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide?
The IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide (CID 58674568) is N-[3-bromo-5-(trifluoromethyl)phenyl]-3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide.
What is the SMILES notation for N-[3-bromo-5-(trifluoromethyl)phenyl]-3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide?
The canonical SMILES for N-[3-bromo-5-(trifluoromethyl)phenyl]-3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide is N#Cc1cc(Oc2cccc(CCC(=O)Nc3cc(Br)cc(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of N-[3-bromo-5-(trifluoromethyl)phenyl]-3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide?
The InChIKey is ISXIHXWPVXEAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF3N3O2/c23-16-9-15(22(24,25)26)10-17(11-16)29-21(30)5-4-14-2-1-3-19(8-14)31-20-6-7-28-18(12-20)13-27/h1-3,6-12H,4-5H2,(H,29,30).
What are the key properties of N-[3-bromo-5-(trifluoromethyl)phenyl]-3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide?
N-[3-bromo-5-(trifluoromethyl)phenyl]-3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide has a molecular weight of 490.28 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-(trifluoromethyl)phenyl]-3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide is sourced from PubChem (CID 58674568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).