N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(3-aminophenyl)-2-(trifluoromethoxy)benzamide

C25H23F3N4O2 — CID 89204768

IUPACN-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(3-aminophenyl)-2-(trifluoromethoxy)benzamide
SMILESNCC(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2cccc(N)c2)ccc1OC(F)(F)F
InChIInChI=1S/C25H23F3N4O2/c26-25(27,28)34-23-9-8-16(15-4-3-5-18(30)10-15)12-21(23)24(33)32-19(13-29)11-17-14-31-22-7-2-1-6-20(17)22/h1-10,12,14,19,31H,11,13,29-30H2,(H,32,33)
InChIKeyZDOAHAYNCXKJOO-UHFFFAOYSA-N
MW468.48 g/mol
LogP4.62
Rot. Bonds7

About N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(3-aminophenyl)-2-(trifluoromethoxy)benzamide

N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(3-aminophenyl)-2-(trifluoromethoxy)benzamide (PubChem CID 89204768) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(3-aminophenyl)-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(3-aminophenyl)-2-(trifluoromethoxy)benzamide
PubChem CID89204768
Molecular FormulaC25H23F3N4O2
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC NameN-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(3-aminophenyl)-2-(trifluoromethoxy)benzamide
SMILESNCC(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2cccc(N)c2)ccc1OC(F)(F)F
InChIInChI=1S/C25H23F3N4O2/c26-25(27,28)34-23-9-8-16(15-4-3-5-18(30)10-15)12-21(23)24(33)32-19(13-29)11-17-14-31-22-7-2-1-6-20(17)22/h1-10,12,14,19,31H,11,13,29-30H2,(H,32,33)
InChIKeyZDOAHAYNCXKJOO-UHFFFAOYSA-N
XLogP4.62
TPSA106.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-acetamidophenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 71030667
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methylphenyl)-2-(trifluoromethoxy)benzamide
CID 71030611
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(1-methylindol-5-yl)-2-(trifluoromethoxy)benzamide
CID 71030656
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroethoxy)-5-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 162554164
5-(3-chlorophenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 25205488
5-(4-acetylphenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)benzamide
CID 162554181
5-(3-acetylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 25205147
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)-5-(4-methoxyphenyl)benzamide
CID 162554184
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(cyclopentylcarbamoyl)phenyl]-2-(1,1-difluoroethoxy)benzamide
CID 162554166
2-ethoxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(trifluoromethoxy)phenyl]benzamide
CID 58831894
4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-N-tert-butyl-2-chlorobenzamide
CID 162554170
5-[4-(acetamidomethyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 25206940

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(3-aminophenyl)-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(3-aminophenyl)-2-(trifluoromethoxy)benzamide (CID 89204768) is N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(3-aminophenyl)-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(3-aminophenyl)-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(3-aminophenyl)-2-(trifluoromethoxy)benzamide is NCC(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2cccc(N)c2)ccc1OC(F)(F)F.
What is the InChIKey of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(3-aminophenyl)-2-(trifluoromethoxy)benzamide?
The InChIKey is ZDOAHAYNCXKJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c26-25(27,28)34-23-9-8-16(15-4-3-5-18(30)10-15)12-21(23)24(33)32-19(13-29)11-17-14-31-22-7-2-1-6-20(17)22/h1-10,12,14,19,31H,11,13,29-30H2,(H,32,33).
What are the key properties of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(3-aminophenyl)-2-(trifluoromethoxy)benzamide?
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(3-aminophenyl)-2-(trifluoromethoxy)benzamide has a molecular weight of 468.48 g/mol, XLogP of 4.62, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(3-aminophenyl)-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 89204768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).