3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide

C20H16F2N4O — CID 50771443

IUPAC3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESO=C(N/C(=N\Cc1ccncc1)Nc1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H16F2N4O/c21-17-7-6-15(12-18(17)22)19(27)26-20(25-16-4-2-1-3-5-16)24-13-14-8-10-23-11-9-14/h1-12H,13H2,(H2,24,25,26,27)
InChIKeyDLYIMIIQOIMXBF-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.76
Rot. Bonds4

About 3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide

3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50771443) has the molecular formula C20H16F2N4O and a molecular weight of 366.37 g/mol. Its IUPAC name is 3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
PubChem CID50771443
Molecular FormulaC20H16F2N4O
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESO=C(N/C(=N\Cc1ccncc1)Nc1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H16F2N4O/c21-17-7-6-15(12-18(17)22)19(27)26-20(25-16-4-2-1-3-5-16)24-13-14-8-10-23-11-9-14/h1-12H,13H2,(H2,24,25,26,27)
InChIKeyDLYIMIIQOIMXBF-UHFFFAOYSA-N
XLogP3.76
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3,4-difluoro-N-[N-(3-fluorophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773467
N-[N-[4-[(2R)-butan-2-yl]phenyl]-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide
CID 94072599
3-fluoro-N-[N-(4-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methylbenzamide
CID 50771285
N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide
CID 50771102
3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771309
N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-fluoro-4-methylbenzamide
CID 50771395
4-tert-butyl-N-[N-(4-fluorophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771217
3-chloro-N-[N-(4-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771274
3-fluoro-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818460
3-chloro-N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771331
3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773150
3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 46297959

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (CID 50771443) is 3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is O=C(N/C(=N\Cc1ccncc1)Nc1ccccc1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is DLYIMIIQOIMXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O/c21-17-7-6-15(12-18(17)22)19(27)26-20(25-16-4-2-1-3-5-16)24-13-14-8-10-23-11-9-14/h1-12H,13H2,(H2,24,25,26,27).
What are the key properties of 3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 366.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50771443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).