N-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide

C22H21F2N3O2 — CID 143056719

IUPACN-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide
SMILESCC(F)(F)c1ccc(CONC(=O)c2ccccc2NCc2ccncc2)cc1
InChIInChI=1S/C22H21F2N3O2/c1-22(23,24)18-8-6-17(7-9-18)15-29-27-21(28)19-4-2-3-5-20(19)26-14-16-10-12-25-13-11-16/h2-13,26H,14-15H2,1H3,(H,27,28)
InChIKeyHETRXVXJDWEXKO-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.67
Rot. Bonds8

About N-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide

N-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide (PubChem CID 143056719) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide
PubChem CID143056719
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide
SMILESCC(F)(F)c1ccc(CONC(=O)c2ccccc2NCc2ccncc2)cc1
InChIInChI=1S/C22H21F2N3O2/c1-22(23,24)18-8-6-17(7-9-18)15-29-27-21(28)19-4-2-3-5-20(19)26-14-16-10-12-25-13-11-16/h2-13,26H,14-15H2,1H3,(H,27,28)
InChIKeyHETRXVXJDWEXKO-UHFFFAOYSA-N
XLogP4.67
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 11244953
N-[(4-pentoxyphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 58989953
2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide
CID 58989986
N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 58989819
2-(pyridin-4-ylmethylamino)-N-(1,3-thiazol-4-ylmethoxy)benzamide
CID 11739316
N-(3-phenylmethoxypropoxy)-2-(pyridin-4-ylmethylamino)benzamide
CID 87281885
N-phenylmethoxy-2-(pyridin-3-ylmethylamino)benzamide
CID 87281732
2-(pyridin-4-ylmethylamino)-N-[2-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
CID 87858763
N-hexoxy-2-(pyridin-4-ylmethylamino)benzamide
CID 91261880
N-[[4-(1-morpholin-4-ylethenyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 88918465
N-pent-2-en-3-yloxy-2-(pyridin-4-ylmethylamino)benzamide
CID 91322862
N-[(1-benzyltriazol-4-yl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 87281910

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide?
The IUPAC name of N-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide (CID 143056719) is N-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide.
What is the SMILES notation for N-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide?
The canonical SMILES for N-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide is CC(F)(F)c1ccc(CONC(=O)c2ccccc2NCc2ccncc2)cc1.
What is the InChIKey of N-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide?
The InChIKey is HETRXVXJDWEXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-22(23,24)18-8-6-17(7-9-18)15-29-27-21(28)19-4-2-3-5-20(19)26-14-16-10-12-25-13-11-16/h2-13,26H,14-15H2,1H3,(H,27,28).
What are the key properties of N-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide?
N-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide has a molecular weight of 397.43 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide is sourced from PubChem (CID 143056719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).