2-amino-2-(3-fluorophenyl)ethanol;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid;3-(3-fluoro-1H-isoindol-5-yl)-N-[1-(3-fluorophenyl)-2-hydroxyethyl]benzamide

C46H38F4N4O5 — CID 163678460

IUPAC2-amino-2-(3-fluorophenyl)ethanol;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid;3-(3-fluoro-1H-isoindol-5-yl)-N-[1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
SMILESNC(CO)c1cccc(F)c1.O=C(NC(CO)c1cccc(F)c1)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1.O=C(O)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1
InChIInChI=1S/C23H18F2N2O2.C15H10FNO2.C8H10FNO/c24-19-6-2-4-16(10-19)21(13-28)27-23(29)17-5-1-3-14(9-17)15-7-8-18-12-26-22(25)20(18)11-15;16-14-13-7-10(4-5-12(13)8-17-14)9-2-1-3-11(6-9)15(18)19;9-7-3-1-2-6(4-7)8(10)5-11/h1-11,21,28H,12-13H2,(H,27,29);1-7H,8H2,(H,18,19);1-4,8,11H,5,10H2
InChIKeyJITLUMPJQGCAAY-UHFFFAOYSA-N
MW802.83 g/mol
LogP8.29
Rot. Bonds9

About 2-amino-2-(3-fluorophenyl)ethanol;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid;3-(3-fluoro-1H-isoindol-5-yl)-N-[1-(3-fluorophenyl)-2-hydroxyethyl]benzamide

2-amino-2-(3-fluorophenyl)ethanol;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid;3-(3-fluoro-1H-isoindol-5-yl)-N-[1-(3-fluorophenyl)-2-hydroxyethyl]benzamide (PubChem CID 163678460) has the molecular formula C46H38F4N4O5 and a molecular weight of 802.83 g/mol. Its IUPAC name is 2-amino-2-(3-fluorophenyl)ethanol;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid;3-(3-fluoro-1H-isoindol-5-yl)-N-[1-(3-fluorophenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name2-amino-2-(3-fluorophenyl)ethanol;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid;3-(3-fluoro-1H-isoindol-5-yl)-N-[1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
PubChem CID163678460
Molecular FormulaC46H38F4N4O5
Molecular Weight802.83 g/mol
Exact Mass802.28
IUPAC Name2-amino-2-(3-fluorophenyl)ethanol;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid;3-(3-fluoro-1H-isoindol-5-yl)-N-[1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
SMILESNC(CO)c1cccc(F)c1.O=C(NC(CO)c1cccc(F)c1)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1.O=C(O)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1
InChIInChI=1S/C23H18F2N2O2.C15H10FNO2.C8H10FNO/c24-19-6-2-4-16(10-19)21(13-28)27-23(29)17-5-1-3-14(9-17)15-7-8-18-12-26-22(25)20(18)11-15;16-14-13-7-10(4-5-12(13)8-17-14)9-2-1-3-11(6-9)15(18)19;9-7-3-1-2-6(4-7)8(10)5-11/h1-11,21,28H,12-13H2,(H,27,29);1-7H,8H2,(H,18,19);1-4,8,11H,5,10H2
InChIKeyJITLUMPJQGCAAY-UHFFFAOYSA-N
XLogP8.29
TPSA157.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.83
LogP ≤ 58.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-amino-2-(3-fluorophenyl)ethanol;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid;3-(3-fluoro-1H-isoindol-5-yl)-N-[1-(3-fluorophenyl)-2-hydroxyethyl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-fluorophenyl)ethanol;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid;3-(3-fluoro-1H-isoindol-5-yl)-N-[1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 2-amino-2-(3-fluorophenyl)ethanol;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid;3-(3-fluoro-1H-isoindol-5-yl)-N-[1-(3-fluorophenyl)-2-hydroxyethyl]benzamide (CID 163678460) is 2-amino-2-(3-fluorophenyl)ethanol;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid;3-(3-fluoro-1H-isoindol-5-yl)-N-[1-(3-fluorophenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 2-amino-2-(3-fluorophenyl)ethanol;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid;3-(3-fluoro-1H-isoindol-5-yl)-N-[1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 2-amino-2-(3-fluorophenyl)ethanol;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid;3-(3-fluoro-1H-isoindol-5-yl)-N-[1-(3-fluorophenyl)-2-hydroxyethyl]benzamide is NC(CO)c1cccc(F)c1.O=C(NC(CO)c1cccc(F)c1)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1.O=C(O)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1.
What is the InChIKey of 2-amino-2-(3-fluorophenyl)ethanol;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid;3-(3-fluoro-1H-isoindol-5-yl)-N-[1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
The InChIKey is JITLUMPJQGCAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O2.C15H10FNO2.C8H10FNO/c24-19-6-2-4-16(10-19)21(13-28)27-23(29)17-5-1-3-14(9-17)15-7-8-18-12-26-22(25)20(18)11-15;16-14-13-7-10(4-5-12(13)8-17-14)9-2-1-3-11(6-9)15(18)19;9-7-3-1-2-6(4-7)8(10)5-11/h1-11,21,28H,12-13H2,(H,27,29);1-7H,8H2,(H,18,19);1-4,8,11H,5,10H2.
What are the key properties of 2-amino-2-(3-fluorophenyl)ethanol;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid;3-(3-fluoro-1H-isoindol-5-yl)-N-[1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
2-amino-2-(3-fluorophenyl)ethanol;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid;3-(3-fluoro-1H-isoindol-5-yl)-N-[1-(3-fluorophenyl)-2-hydroxyethyl]benzamide has a molecular weight of 802.83 g/mol, XLogP of 8.29, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-fluorophenyl)ethanol;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid;3-(3-fluoro-1H-isoindol-5-yl)-N-[1-(3-fluorophenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 163678460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).