3,4-difluoro-N-[N'-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide

C17H16F5N5O2 — CID 67965824

IUPAC3,4-difluoro-N-[N'-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
SMILESO=C(N/C(=N/C1CCOCC1)Nc1cc(C(F)(F)F)[nH]n1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F5N5O2/c18-11-2-1-9(7-12(11)19)15(28)25-16(23-10-3-5-29-6-4-10)24-14-8-13(26-27-14)17(20,21)22/h1-2,7-8,10H,3-6H2,(H3,23,24,25,26,27,28)
InChIKeyOWBBDADOCPIJSG-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.08
Rot. Bonds3

About 3,4-difluoro-N-[N'-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide

3,4-difluoro-N-[N'-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide (PubChem CID 67965824) has the molecular formula C17H16F5N5O2 and a molecular weight of 417.34 g/mol. Its IUPAC name is 3,4-difluoro-N-[N'-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[N'-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
PubChem CID67965824
Molecular FormulaC17H16F5N5O2
Molecular Weight417.34 g/mol
Exact Mass417.12
IUPAC Name3,4-difluoro-N-[N'-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
SMILESO=C(N/C(=N/C1CCOCC1)Nc1cc(C(F)(F)F)[nH]n1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F5N5O2/c18-11-2-1-9(7-12(11)19)15(28)25-16(23-10-3-5-29-6-4-10)24-14-8-13(26-27-14)17(20,21)22/h1-2,7-8,10H,3-6H2,(H3,23,24,25,26,27,28)
InChIKeyOWBBDADOCPIJSG-UHFFFAOYSA-N
XLogP3.08
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.08
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[N'-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[N'-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide (CID 67965824) is 3,4-difluoro-N-[N'-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[N'-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[N'-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide is O=C(N/C(=N/C1CCOCC1)Nc1cc(C(F)(F)F)[nH]n1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[N'-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
The InChIKey is OWBBDADOCPIJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N5O2/c18-11-2-1-9(7-12(11)19)15(28)25-16(23-10-3-5-29-6-4-10)24-14-8-13(26-27-14)17(20,21)22/h1-2,7-8,10H,3-6H2,(H3,23,24,25,26,27,28).
What are the key properties of 3,4-difluoro-N-[N'-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
3,4-difluoro-N-[N'-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide has a molecular weight of 417.34 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[N'-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 67965824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).