4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol

C38H46F2N2O4 — CID 155463994

IUPAC4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cc(F)c(CNCCCCO)c(OC)c4)c3C)c2C)cc(F)c1CNCCCCO
InChIInChI=1S/C38H46F2N2O4/c1-25-29(27-19-35(39)33(37(21-27)45-3)23-41-15-5-7-17-43)11-9-13-31(25)32-14-10-12-30(26(32)2)28-20-36(40)34(38(22-28)46-4)24-42-16-6-8-18-44/h9-14,19-22,41-44H,5-8,15-18,23-24H2,1-4H3
InChIKeyYDMPYRNBSTUAIM-UHFFFAOYSA-N
MW632.79 g/mol
LogP7.32
Rot. Bonds17

About 4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol

4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol (PubChem CID 155463994) has the molecular formula C38H46F2N2O4 and a molecular weight of 632.79 g/mol. Its IUPAC name is 4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol
PubChem CID155463994
Molecular FormulaC38H46F2N2O4
Molecular Weight632.79 g/mol
Exact Mass632.34
IUPAC Name4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cc(F)c(CNCCCCO)c(OC)c4)c3C)c2C)cc(F)c1CNCCCCO
InChIInChI=1S/C38H46F2N2O4/c1-25-29(27-19-35(39)33(37(21-27)45-3)23-41-15-5-7-17-43)11-9-13-31(25)32-14-10-12-30(26(32)2)28-20-36(40)34(38(22-28)46-4)24-42-16-6-8-18-44/h9-14,19-22,41-44H,5-8,15-18,23-24H2,1-4H3
InChIKeyYDMPYRNBSTUAIM-UHFFFAOYSA-N
XLogP7.32
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol 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-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide
CID 155288557
N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide
CID 155379511
1-[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]-N,N-dimethylmethanamine
CID 155464178
4-[[4-[4-[(3-carboxypropylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-[3-(3-fluoro-5-methoxyphenyl)-2-methylphenyl]-3-methylphenyl]methylamino]butanoic acid
CID 175754709
N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155288524
[2-fluoro-4-[3-(3-fluoro-4-methylphenyl)-2-methylphenyl]-6-methoxyphenyl]methanamine
CID 159459194
4-[(4-methoxy-2,3,6-trimethylphenyl)methylamino]butan-1-ol
CID 115217636
N-[2-fluoro-3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]phenyl]-5-(2-hydroxyethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 155379254
N-[3-[3-[3-fluoro-5-methoxy-4-[(pyrimidin-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
CID 164606345
2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid
CID 155288264
5-[2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 155379366
1-[2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 155288369

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol?
The IUPAC name of 4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol (CID 155463994) is 4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol.
What is the SMILES notation for 4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol?
The canonical SMILES for 4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol is COc1cc(-c2cccc(-c3cccc(-c4cc(F)c(CNCCCCO)c(OC)c4)c3C)c2C)cc(F)c1CNCCCCO.
What is the InChIKey of 4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol?
The InChIKey is YDMPYRNBSTUAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F2N2O4/c1-25-29(27-19-35(39)33(37(21-27)45-3)23-41-15-5-7-17-43)11-9-13-31(25)32-14-10-12-30(26(32)2)28-20-36(40)34(38(22-28)46-4)24-42-16-6-8-18-44/h9-14,19-22,41-44H,5-8,15-18,23-24H2,1-4H3.
What are the key properties of 4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol?
4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol has a molecular weight of 632.79 g/mol, XLogP of 7.32, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol is sourced from PubChem (CID 155463994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).