2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide

C21H18F3N3O2S — CID 58989986

IUPAC2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide
SMILESO=C(NOCc1ccccc1SC(F)(F)F)c1ccccc1NCc1ccncc1
InChIInChI=1S/C21H18F3N3O2S/c22-21(23,24)30-19-8-4-1-5-16(19)14-29-27-20(28)17-6-2-3-7-18(17)26-13-15-9-11-25-12-10-15/h1-12,26H,13-14H2,(H,27,28)
InChIKeyKTNKWMDCCFVVQT-UHFFFAOYSA-N
MW433.46 g/mol
LogP5.17
Rot. Bonds8

About 2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide

2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide (PubChem CID 58989986) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide
PubChem CID58989986
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide
SMILESO=C(NOCc1ccccc1SC(F)(F)F)c1ccccc1NCc1ccncc1
InChIInChI=1S/C21H18F3N3O2S/c22-21(23,24)30-19-8-4-1-5-16(19)14-29-27-20(28)17-6-2-3-7-18(17)26-13-15-9-11-25-12-10-15/h1-12,26H,13-14H2,(H,27,28)
InChIKeyKTNKWMDCCFVVQT-UHFFFAOYSA-N
XLogP5.17
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 143056719
2-(pyridin-4-ylmethylamino)-N-[2-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
CID 87858763
N-[(4-methylphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 11244953
2-(pyridin-4-ylmethylamino)-N-(1,3-thiazol-4-ylmethoxy)benzamide
CID 11739316
N-(3-phenylmethoxypropoxy)-2-(pyridin-4-ylmethylamino)benzamide
CID 87281885
N-hexoxy-2-(pyridin-4-ylmethylamino)benzamide
CID 91261880
N-[2-(aminomethyl)phenyl]-2-(pyridin-4-ylmethylamino)benzamide
CID 174430362
N-[(1-benzyltriazol-4-yl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 87281910
N-[(4-pentoxyphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 58989953
N-phenylmethoxy-2-(pyridin-3-ylmethylamino)benzamide
CID 87281732
N-pent-2-en-3-yloxy-2-(pyridin-4-ylmethylamino)benzamide
CID 91322862
N-[[2-(hydroxymethyl)cyclohexyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 87281754

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide?
The IUPAC name of 2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide (CID 58989986) is 2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide.
What is the SMILES notation for 2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide?
The canonical SMILES for 2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide is O=C(NOCc1ccccc1SC(F)(F)F)c1ccccc1NCc1ccncc1.
What is the InChIKey of 2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide?
The InChIKey is KTNKWMDCCFVVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c22-21(23,24)30-19-8-4-1-5-16(19)14-29-27-20(28)17-6-2-3-7-18(17)26-13-15-9-11-25-12-10-15/h1-12,26H,13-14H2,(H,27,28).
What are the key properties of 2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide?
2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide has a molecular weight of 433.46 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide is sourced from PubChem (CID 58989986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).