3-[[6-(3-carbamimidoylphenoxy)-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidamide

C20H16F3N5O2 — CID 10835646

IUPAC3-[[6-(3-carbamimidoylphenoxy)-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(C(F)(F)F)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C20H16F3N5O2/c21-20(22,23)15-7-8-16(29-13-5-1-3-11(9-13)17(24)25)28-19(15)30-14-6-2-4-12(10-14)18(26)27/h1-10H,(H3,24,25)(H3,26,27)
InChIKeyKZMJCQZBMNVBKC-UHFFFAOYSA-N
MW415.38 g/mol
LogP4.25
Rot. Bonds6

About 3-[[6-(3-carbamimidoylphenoxy)-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidamide

3-[[6-(3-carbamimidoylphenoxy)-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidamide (PubChem CID 10835646) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 3-[[6-(3-carbamimidoylphenoxy)-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[6-(3-carbamimidoylphenoxy)-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidamide
PubChem CID10835646
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC Name3-[[6-(3-carbamimidoylphenoxy)-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(C(F)(F)F)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C20H16F3N5O2/c21-20(22,23)15-7-8-16(29-13-5-1-3-11(9-13)17(24)25)28-19(15)30-14-6-2-4-12(10-14)18(26)27/h1-10H,(H3,24,25)(H3,26,27)
InChIKeyKZMJCQZBMNVBKC-UHFFFAOYSA-N
XLogP4.25
TPSA131.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-{[6-(3-Carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridin-2-yl]oxy}benzene-1-carboximidamide
CID 448061
4-{6-[4-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 9997816
N-[2,6-Bis-(3-carbamimidoyl-phenoxy)-pyridin-3-yl]-acetamide
CID 10501400
3-{6-[3-Amino(imino)methylphenoxy]-3,5-dichloro-2-pyridyloxy}phenyl-iminomethanamine
CID 10525943
2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic acid ethyl ester
CID 10526100
2N-[3-amino(imino)methylphenyl]-2N,4-dimethyl-6-[3-amino(imino)methylphenoxy]-3,5-difluoro-2-pyridinamine
CID 10549508
2,6-Di[3-amino(imino)methylphenoxy]-3-pyridinamine
CID 10642387
N-{2,6-di[3-amino(imino)methylphenoxy]-3-pyridyl}methanesulfonamide
CID 10646757
4-{6-[3-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 10665326
2N-[3-amino(imino)methylphenyl]-6-[3-amino(imino)methylphenoxy]-3,5-difluoro-4-methyl-2-pyridinamine
CID 10668443
3-{6-[3-Amino(imino)methylphenoxy]-3,5-difluoro-2-pyridyloxy}phenyl-iminomethanamine
CID 10691360
2,6-Bis-(3-carbamimidoyl-phenoxy)-N-methyl-isonicotinamide
CID 10692579

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-carbamimidoylphenoxy)-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidamide?
The IUPAC name of 3-[[6-(3-carbamimidoylphenoxy)-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidamide (CID 10835646) is 3-[[6-(3-carbamimidoylphenoxy)-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidamide.
What is the SMILES notation for 3-[[6-(3-carbamimidoylphenoxy)-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidamide?
The canonical SMILES for 3-[[6-(3-carbamimidoylphenoxy)-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Oc2ccc(C(F)(F)F)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1.
What is the InChIKey of 3-[[6-(3-carbamimidoylphenoxy)-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidamide?
The InChIKey is KZMJCQZBMNVBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c21-20(22,23)15-7-8-16(29-13-5-1-3-11(9-13)17(24)25)28-19(15)30-14-6-2-4-12(10-14)18(26)27/h1-10H,(H3,24,25)(H3,26,27).
What are the key properties of 3-[[6-(3-carbamimidoylphenoxy)-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidamide?
3-[[6-(3-carbamimidoylphenoxy)-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidamide has a molecular weight of 415.38 g/mol, XLogP of 4.25, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-carbamimidoylphenoxy)-5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidamide is sourced from PubChem (CID 10835646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).