4-(2-aminoethoxy)-3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide;hydrochloride

C27H22ClF3N2O2 — CID 155527922

IUPAC4-(2-aminoethoxy)-3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide;hydrochloride
SMILESCl.NCCOc1ccc(C(=O)Nc2cccc(-c3ccc(F)cc3)c2)cc1-c1ccc(F)c(F)c1
InChIInChI=1S/C27H21F3N2O2.ClH/c28-21-8-4-17(5-9-21)18-2-1-3-22(14-18)32-27(33)20-7-11-26(34-13-12-31)23(15-20)19-6-10-24(29)25(30)16-19;/h1-11,14-16H,12-13,31H2,(H,32,33);1H
InChIKeyDQGFRIIXEJOQSK-UHFFFAOYSA-N
MW498.93 g/mol
LogP6.45
Rot. Bonds7

About 4-(2-aminoethoxy)-3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide;hydrochloride

4-(2-aminoethoxy)-3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide;hydrochloride (PubChem CID 155527922) has the molecular formula C27H22ClF3N2O2 and a molecular weight of 498.93 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-(2-aminoethoxy)-3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide;hydrochloride
PubChem CID155527922
Molecular FormulaC27H22ClF3N2O2
Molecular Weight498.93 g/mol
Exact Mass498.13
IUPAC Name4-(2-aminoethoxy)-3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide;hydrochloride
SMILESCl.NCCOc1ccc(C(=O)Nc2cccc(-c3ccc(F)cc3)c2)cc1-c1ccc(F)c(F)c1
InChIInChI=1S/C27H21F3N2O2.ClH/c28-21-8-4-17(5-9-21)18-2-1-3-22(14-18)32-27(33)20-7-11-26(34-13-12-31)23(15-20)19-6-10-24(29)25(30)16-19;/h1-11,14-16H,12-13,31H2,(H,32,33);1H
InChIKeyDQGFRIIXEJOQSK-UHFFFAOYSA-N
XLogP6.45
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.93
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide;hydrochloride
CID 155525382
2-[4-[[4-(2-azaniumylethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethylazanium dichloride
CID 160740730
3-(3,4-difluorophenyl)-4-(2-hydroxyethoxy)-N-[4-(2-hydroxyethoxy)-3-(4-methylphenyl)phenyl]benzamide;3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;3-(4-fluorophenyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
CID 161001458
4-[3-[(4-fluorobenzoyl)amino]phenyl]-N-hydroxybenzamide
CID 10308934
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
CID 155562257
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
CID 155545471
3-(3,4-difluorophenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
CID 155527671
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
CID 122634556
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
CID 122634551
tert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate
CID 122623244
N-[3-(4-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
CID 122623155
N-[4-(2-aminoethoxy)-3-(1H-pyrazol-5-yl)phenyl]-4-fluoro-3-methoxybenzamide
CID 71159322

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide;hydrochloride?
The IUPAC name of 4-(2-aminoethoxy)-3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide;hydrochloride (CID 155527922) is 4-(2-aminoethoxy)-3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide;hydrochloride.
What is the SMILES notation for 4-(2-aminoethoxy)-3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide;hydrochloride?
The canonical SMILES for 4-(2-aminoethoxy)-3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide;hydrochloride is Cl.NCCOc1ccc(C(=O)Nc2cccc(-c3ccc(F)cc3)c2)cc1-c1ccc(F)c(F)c1.
What is the InChIKey of 4-(2-aminoethoxy)-3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide;hydrochloride?
The InChIKey is DQGFRIIXEJOQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O2.ClH/c28-21-8-4-17(5-9-21)18-2-1-3-22(14-18)32-27(33)20-7-11-26(34-13-12-31)23(15-20)19-6-10-24(29)25(30)16-19;/h1-11,14-16H,12-13,31H2,(H,32,33);1H.
What are the key properties of 4-(2-aminoethoxy)-3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide;hydrochloride?
4-(2-aminoethoxy)-3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide;hydrochloride has a molecular weight of 498.93 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide;hydrochloride is sourced from PubChem (CID 155527922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).