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

C18H18ClF3N4O3S — CID 144721598

IUPAC4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide
SMILES[H]/N=c1\cc(COc2cc(Cl)cc(OC(F)(F)F)c2)c(C2CC2)cn1/C(N)=N/S(C)=O
InChIInChI=1S/C18H18ClF3N4O3S/c1-30(27)25-17(24)26-8-15(10-2-3-10)11(4-16(26)23)9-28-13-5-12(19)6-14(7-13)29-18(20,21)22/h4-8,10,23H,2-3,9H2,1H3,(H2,24,25)/b23-16+
InChIKeyITBNNUFWFLACQJ-XQNSMLJCSA-N
MW462.88 g/mol
LogP3.43
Rot. Bonds6

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

4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide (PubChem CID 144721598) has the molecular formula C18H18ClF3N4O3S and a molecular weight of 462.88 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide
PubChem CID144721598
Molecular FormulaC18H18ClF3N4O3S
Molecular Weight462.88 g/mol
Exact Mass462.07
IUPAC Name4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide
SMILES[H]/N=c1\cc(COc2cc(Cl)cc(OC(F)(F)F)c2)c(C2CC2)cn1/C(N)=N/S(C)=O
InChIInChI=1S/C18H18ClF3N4O3S/c1-30(27)25-17(24)26-8-15(10-2-3-10)11(4-16(26)23)9-28-13-5-12(19)6-14(7-13)29-18(20,21)22/h4-8,10,23H,2-3,9H2,1H3,(H2,24,25)/b23-16+
InChIKeyITBNNUFWFLACQJ-XQNSMLJCSA-N
XLogP3.43
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.88
LogP ≤ 53.43
H-Bond Donors ≤ 52
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

5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine
CID 144721619
4-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine
CID 144721613
5-cyclopropyl-N'-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-iminopyridine-1-carboximidamide
CID 123750632
4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide;ethane;N-ethanimidoyl-N-methylethanimidamide
CID 144721651
[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate
CID 129315146
5-bromo-1-methanimidoyl-4-[[3-methyl-5-(trifluoromethoxy)phenoxy]methyl]pyridin-2-imine
CID 144721579
4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide
CID 144721707
5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid
CID 90021192
6-cyclopropyl-7-[(3,5-dichlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 90455727
5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-iminopyridine-1-carboximidoyl bromide
CID 144721679
5-cyclopropyl-2-imino-4-[(1-methylcyclohexyl)methoxy]-N'-methylsulfanylpyridine-1-carboximidamide
CID 144721738
cyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone
CID 126636594

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide (CID 144721598) is 4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide is [H]/N=c1\cc(COc2cc(Cl)cc(OC(F)(F)F)c2)c(C2CC2)cn1/C(N)=N/S(C)=O.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide?
The InChIKey is ITBNNUFWFLACQJ-XQNSMLJCSA-N. The full InChI is InChI=1S/C18H18ClF3N4O3S/c1-30(27)25-17(24)26-8-15(10-2-3-10)11(4-16(26)23)9-28-13-5-12(19)6-14(7-13)29-18(20,21)22/h4-8,10,23H,2-3,9H2,1H3,(H2,24,25)/b23-16+.
What are the key properties of 4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide?
4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide has a molecular weight of 462.88 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide is sourced from PubChem (CID 144721598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).