1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone

C24H23F3N2O3 — CID 143234157

IUPAC1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccc(Cc3cccc(C(N)N)c3)cc2)c(C(F)(F)F)c1O
InChIInChI=1S/C24H23F3N2O3/c1-14(30)19-9-10-20(21(22(19)31)24(25,26)27)32-13-16-7-5-15(6-8-16)11-17-3-2-4-18(12-17)23(28)29/h2-10,12,23,31H,11,13,28-29H2,1H3
InChIKeyJIDDPSCHGKZZLL-UHFFFAOYSA-N
MW444.45 g/mol
LogP4.70
Rot. Bonds7

About 1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone

1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 143234157) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone
PubChem CID143234157
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Name1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccc(Cc3cccc(C(N)N)c3)cc2)c(C(F)(F)F)c1O
InChIInChI=1S/C24H23F3N2O3/c1-14(30)19-9-10-20(21(22(19)31)24(25,26)27)32-13-16-7-5-15(6-8-16)11-17-3-2-4-18(12-17)23(28)29/h2-10,12,23,31H,11,13,28-29H2,1H3
InChIKeyJIDDPSCHGKZZLL-UHFFFAOYSA-N
XLogP4.70
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride
CID 87458790
1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 91863406
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile
CID 66699549
1-[2-phenylmethoxy-4-(phenylmethoxymethyl)phenyl]ethanone
CID 147786681
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-methoxymethyl]-N,N'-diaminobenzenecarboximidamide
CID 163601401
[4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]methyl-methylcarbamic acid
CID 151606628
1-(5-benzyl-2-methoxyphenyl)ethanone
CID 10681517
1-[5-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]ethanone
CID 78906404
1-[4-[(4-chlorophenyl)methoxy]-2-hydroxy-3-methylphenyl]ethanone
CID 11243259
6-acetyl-2-fluoro-3-phenylmethoxybenzoic acid
CID 91863726
1-[4-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)phenyl]ethanone
CID 175647114

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone (CID 143234157) is 1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone is CC(=O)c1ccc(OCc2ccc(Cc3cccc(C(N)N)c3)cc2)c(C(F)(F)F)c1O.
What is the InChIKey of 1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is JIDDPSCHGKZZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c1-14(30)19-9-10-20(21(22(19)31)24(25,26)27)32-13-16-7-5-15(6-8-16)11-17-3-2-4-18(12-17)23(28)29/h2-10,12,23,31H,11,13,28-29H2,1H3.
What are the key properties of 1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone?
1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 444.45 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 143234157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).