N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3-fluoro-4-(trifluoromethoxy)benzamide

C19H17F4N3O2 — CID 146643011

IUPACN-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3-fluoro-4-(trifluoromethoxy)benzamide
SMILES[H]/N=C/c1c(N)ccc(C2CC2)c1CNC(=O)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C19H17F4N3O2/c20-15-7-11(3-6-17(15)28-19(21,22)23)18(27)26-9-14-12(10-1-2-10)4-5-16(25)13(14)8-24/h3-8,10,24H,1-2,9,25H2,(H,26,27)/b24-8+
InChIKeyVXKILUMRCPODQA-KTZMUZOWSA-N
MW395.36 g/mol
LogP4.11
Rot. Bonds6

About N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3-fluoro-4-(trifluoromethoxy)benzamide

N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3-fluoro-4-(trifluoromethoxy)benzamide (PubChem CID 146643011) has the molecular formula C19H17F4N3O2 and a molecular weight of 395.36 g/mol. Its IUPAC name is N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3-fluoro-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3-fluoro-4-(trifluoromethoxy)benzamide
PubChem CID146643011
Molecular FormulaC19H17F4N3O2
Molecular Weight395.36 g/mol
Exact Mass395.13
IUPAC NameN-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3-fluoro-4-(trifluoromethoxy)benzamide
SMILES[H]/N=C/c1c(N)ccc(C2CC2)c1CNC(=O)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C19H17F4N3O2/c20-15-7-11(3-6-17(15)28-19(21,22)23)18(27)26-9-14-12(10-1-2-10)4-5-16(25)13(14)8-24/h3-8,10,24H,1-2,9,25H2,(H,26,27)/b24-8+
InChIKeyVXKILUMRCPODQA-KTZMUZOWSA-N
XLogP4.11
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3-fluoro-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3-fluoro-4-(trifluoromethoxy)benzamide (CID 146643011) is N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3-fluoro-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3-fluoro-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3-fluoro-4-(trifluoromethoxy)benzamide is [H]/N=C/c1c(N)ccc(C2CC2)c1CNC(=O)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3-fluoro-4-(trifluoromethoxy)benzamide?
The InChIKey is VXKILUMRCPODQA-KTZMUZOWSA-N. The full InChI is InChI=1S/C19H17F4N3O2/c20-15-7-11(3-6-17(15)28-19(21,22)23)18(27)26-9-14-12(10-1-2-10)4-5-16(25)13(14)8-24/h3-8,10,24H,1-2,9,25H2,(H,26,27)/b24-8+.
What are the key properties of N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3-fluoro-4-(trifluoromethoxy)benzamide?
N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3-fluoro-4-(trifluoromethoxy)benzamide has a molecular weight of 395.36 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-6-cyclopropyl-2-methanimidoylphenyl)methyl]-3-fluoro-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 146643011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).