4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide

C18H18ClF3N4O2S — CID 144721528

IUPAC4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide
SMILES[H]/N=c1\cc(COc2ccc(Cl)c(C(F)(F)F)c2)c(C2CC2)cn1/C(N)=N/S(C)=O
InChIInChI=1S/C18H18ClF3N4O2S/c1-29(27)25-17(24)26-8-13(10-2-3-10)11(6-16(26)23)9-28-12-4-5-15(19)14(7-12)18(20,21)22/h4-8,10,23H,2-3,9H2,1H3,(H2,24,25)/b23-16+
InChIKeyFEVIZLZSOCBEHO-XQNSMLJCSA-N
MW446.88 g/mol
LogP3.55
Rot. Bonds5

About 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide

4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide (PubChem CID 144721528) has the molecular formula C18H18ClF3N4O2S and a molecular weight of 446.88 g/mol. Its IUPAC name is 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide.

Molecular Properties

Compound Name4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide
PubChem CID144721528
Molecular FormulaC18H18ClF3N4O2S
Molecular Weight446.88 g/mol
Exact Mass446.08
IUPAC Name4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide
SMILES[H]/N=c1\cc(COc2ccc(Cl)c(C(F)(F)F)c2)c(C2CC2)cn1/C(N)=N/S(C)=O
InChIInChI=1S/C18H18ClF3N4O2S/c1-29(27)25-17(24)26-8-13(10-2-3-10)11(6-16(26)23)9-28-12-4-5-15(19)14(7-12)18(20,21)22/h4-8,10,23H,2-3,9H2,1H3,(H2,24,25)/b23-16+
InChIKeyFEVIZLZSOCBEHO-XQNSMLJCSA-N
XLogP3.55
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.88
LogP ≤ 53.55
H-Bond Donors ≤ 52
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 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide?
The IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide (CID 144721528) is 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide.
What is the SMILES notation for 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide?
The canonical SMILES for 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide is [H]/N=c1\cc(COc2ccc(Cl)c(C(F)(F)F)c2)c(C2CC2)cn1/C(N)=N/S(C)=O.
What is the InChIKey of 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide?
The InChIKey is FEVIZLZSOCBEHO-XQNSMLJCSA-N. The full InChI is InChI=1S/C18H18ClF3N4O2S/c1-29(27)25-17(24)26-8-13(10-2-3-10)11(6-16(26)23)9-28-12-4-5-15(19)14(7-12)18(20,21)22/h4-8,10,23H,2-3,9H2,1H3,(H2,24,25)/b23-16+.
What are the key properties of 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide?
4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide has a molecular weight of 446.88 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide is sourced from PubChem (CID 144721528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).