3-[3-[[2-[(1-aminoethylideneamino)methyl]-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide

C24H22ClF3N4O2 — CID 58674463

IUPAC3-[3-[[2-[(1-aminoethylideneamino)methyl]-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
SMILESC/C(N)=N\Cc1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C24H22ClF3N4O2/c1-15(29)31-14-18-12-20(9-10-30-18)34-19-4-2-3-16(11-19)5-8-23(33)32-17-6-7-22(25)21(13-17)24(26,27)28/h2-4,6-7,9-13H,5,8,14H2,1H3,(H2,29,31)(H,32,33)
InChIKeyFDRRGURATCVLNT-UHFFFAOYSA-N
MW490.91 g/mol
LogP5.99
Rot. Bonds8

About 3-[3-[[2-[(1-aminoethylideneamino)methyl]-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide

3-[3-[[2-[(1-aminoethylideneamino)methyl]-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 58674463) has the molecular formula C24H22ClF3N4O2 and a molecular weight of 490.91 g/mol. Its IUPAC name is 3-[3-[[2-[(1-aminoethylideneamino)methyl]-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-[[2-[(1-aminoethylideneamino)methyl]-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID58674463
Molecular FormulaC24H22ClF3N4O2
Molecular Weight490.91 g/mol
Exact Mass490.14
IUPAC Name3-[3-[[2-[(1-aminoethylideneamino)methyl]-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
SMILESC/C(N)=N\Cc1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C24H22ClF3N4O2/c1-15(29)31-14-18-12-20(9-10-30-18)34-19-4-2-3-16(11-19)5-8-23(33)32-17-6-7-22(25)21(13-17)24(26,27)28/h2-4,6-7,9-13H,5,8,14H2,1H3,(H2,29,31)(H,32,33)
InChIKeyFDRRGURATCVLNT-UHFFFAOYSA-N
XLogP5.99
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.91
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(2-amino-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 58674525
[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid
CID 68683053
3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 58674309
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(2-methyl-2-oxidohydrazinyl)-4-pyridinyl]oxy]phenyl]propanamide
CID 163922153
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(N'-diazenylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]propanamide
CID 171927080
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
ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate
CID 11505171
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(5-formyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide
CID 58674620
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide
CID 11539894
4-[2-chloro-4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 58674310
4-[3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]phenoxy]pyridine-2-carboxamide
CID 11683382
3-[3-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanamide
CID 162582215

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[(1-aminoethylideneamino)methyl]-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[3-[[2-[(1-aminoethylideneamino)methyl]-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (CID 58674463) is 3-[3-[[2-[(1-aminoethylideneamino)methyl]-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[3-[[2-[(1-aminoethylideneamino)methyl]-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[3-[[2-[(1-aminoethylideneamino)methyl]-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is C/C(N)=N\Cc1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of 3-[3-[[2-[(1-aminoethylideneamino)methyl]-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is FDRRGURATCVLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O2/c1-15(29)31-14-18-12-20(9-10-30-18)34-19-4-2-3-16(11-19)5-8-23(33)32-17-6-7-22(25)21(13-17)24(26,27)28/h2-4,6-7,9-13H,5,8,14H2,1H3,(H2,29,31)(H,32,33).
What are the key properties of 3-[3-[[2-[(1-aminoethylideneamino)methyl]-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
3-[3-[[2-[(1-aminoethylideneamino)methyl]-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 490.91 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[(1-aminoethylideneamino)methyl]-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 58674463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).