7-chloro-N',1-dihydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboximidamide

C17H13ClF3N3O3 — CID 90928598

IUPAC7-chloro-N',1-dihydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboximidamide
SMILESNC(=NO)c1cc(Cl)c2c(O)n(Cc3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C17H13ClF3N3O3/c18-13-6-10(15(22)23-26)5-11-8-24(16(25)14(11)13)7-9-1-3-12(4-2-9)27-17(19,20)21/h1-6,8,25-26H,7H2,(H2,22,23)
InChIKeyHEAPHDGFQVARIF-UHFFFAOYSA-N
MW399.76 g/mol
LogP4.04
Rot. Bonds4

About 7-chloro-N',1-dihydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboximidamide

7-chloro-N',1-dihydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboximidamide (PubChem CID 90928598) has the molecular formula C17H13ClF3N3O3 and a molecular weight of 399.76 g/mol. Its IUPAC name is 7-chloro-N',1-dihydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboximidamide.

Molecular Properties

Compound Name7-chloro-N',1-dihydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboximidamide
PubChem CID90928598
Molecular FormulaC17H13ClF3N3O3
Molecular Weight399.76 g/mol
Exact Mass399.06
IUPAC Name7-chloro-N',1-dihydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboximidamide
SMILESNC(=NO)c1cc(Cl)c2c(O)n(Cc3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C17H13ClF3N3O3/c18-13-6-10(15(22)23-26)5-11-8-24(16(25)14(11)13)7-9-1-3-12(4-2-9)27-17(19,20)21/h1-6,8,25-26H,7H2,(H2,22,23)
InChIKeyHEAPHDGFQVARIF-UHFFFAOYSA-N
XLogP4.04
TPSA93.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(1-Ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90686906
5-Chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90703191
7-Methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90705666
7-Methyl-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90714114
7-Methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90724446
7-Chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90754498
7-Chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90762498
7-Methyl-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90770150
5,7-Dichloro-2-[[4-(difluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90781008
4-[[4-[[7-Chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 90795045
7-Methyl-5-(3-piperidin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90817158
7-Chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90835369

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N',1-dihydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboximidamide?
The IUPAC name of 7-chloro-N',1-dihydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboximidamide (CID 90928598) is 7-chloro-N',1-dihydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboximidamide.
What is the SMILES notation for 7-chloro-N',1-dihydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboximidamide?
The canonical SMILES for 7-chloro-N',1-dihydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboximidamide is NC(=NO)c1cc(Cl)c2c(O)n(Cc3ccc(OC(F)(F)F)cc3)cc2c1.
What is the InChIKey of 7-chloro-N',1-dihydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboximidamide?
The InChIKey is HEAPHDGFQVARIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O3/c18-13-6-10(15(22)23-26)5-11-8-24(16(25)14(11)13)7-9-1-3-12(4-2-9)27-17(19,20)21/h1-6,8,25-26H,7H2,(H2,22,23).
What are the key properties of 7-chloro-N',1-dihydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboximidamide?
7-chloro-N',1-dihydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboximidamide has a molecular weight of 399.76 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N',1-dihydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboximidamide is sourced from PubChem (CID 90928598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).