2-amino-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide

C18H16F3N3O2S — CID 159206528

IUPAC2-amino-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide
SMILESCCSc1ccc(C#N)cc1CNC(=O)c1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C18H16F3N3O2S/c1-2-27-16-6-3-11(9-22)7-12(16)10-24-17(25)14-8-13(4-5-15(14)23)26-18(19,20)21/h3-8H,2,10,23H2,1H3,(H,24,25)
InChIKeyKPYLYBIFCCAVRZ-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.08
Rot. Bonds6

About 2-amino-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide

2-amino-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide (PubChem CID 159206528) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-amino-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-amino-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide
PubChem CID159206528
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name2-amino-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide
SMILESCCSc1ccc(C#N)cc1CNC(=O)c1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C18H16F3N3O2S/c1-2-27-16-6-3-11(9-22)7-12(16)10-24-17(25)14-8-13(4-5-15(14)23)26-18(19,20)21/h3-8H,2,10,23H2,1H3,(H,24,25)
InChIKeyKPYLYBIFCCAVRZ-UHFFFAOYSA-N
XLogP4.08
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-bromo-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide
CID 159385415
1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one
CID 83988078
1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 98460898
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
[2-amino-5-(trifluoromethoxy)phenyl]-phenylmethanone
CID 767339
2-amino-5-methoxy-N-(4,4,4-trifluorobutyl)benzamide
CID 115514769
tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 68755510
2-amino-N-[3-amino-2-oxo-3-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propyl]-5-(trifluoromethoxy)benzamide
CID 57036588
2-amino-N-(2-cyanoethyl)-5-methoxybenzamide
CID 115412506
5-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-2-fluorobenzamide
CID 63359561
(4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate
CID 60731052
N-[(4-cyano-2-fluorophenyl)methyl]-4-ethylbenzamide
CID 63359701

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of 2-amino-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide (CID 159206528) is 2-amino-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-amino-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-amino-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide is CCSc1ccc(C#N)cc1CNC(=O)c1cc(OC(F)(F)F)ccc1N.
What is the InChIKey of 2-amino-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide?
The InChIKey is KPYLYBIFCCAVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-2-27-16-6-3-11(9-22)7-12(16)10-24-17(25)14-8-13(4-5-15(14)23)26-18(19,20)21/h3-8H,2,10,23H2,1H3,(H,24,25).
What are the key properties of 2-amino-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide?
2-amino-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 395.41 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 159206528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).