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

C27H22Cl2F2N2O2 — CID 155525382

IUPAC4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide;hydrochloride
SMILESCl.NCCOc1ccc(C(=O)Nc2cccc(-c3ccc(Cl)cc3F)c2)cc1-c1ccc(F)cc1
InChIInChI=1S/C27H21ClF2N2O2.ClH/c28-20-7-10-23(25(30)16-20)18-2-1-3-22(14-18)32-27(33)19-6-11-26(34-13-12-31)24(15-19)17-4-8-21(29)9-5-17;/h1-11,14-16H,12-13,31H2,(H,32,33);1H
InChIKeyAKPHOLAPQGTAIZ-UHFFFAOYSA-N
MW515.39 g/mol
LogP6.96
Rot. Bonds7

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

4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide;hydrochloride (PubChem CID 155525382) has the molecular formula C27H22Cl2F2N2O2 and a molecular weight of 515.39 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide;hydrochloride
PubChem CID155525382
Molecular FormulaC27H22Cl2F2N2O2
Molecular Weight515.39 g/mol
Exact Mass514.10
IUPAC Name4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide;hydrochloride
SMILESCl.NCCOc1ccc(C(=O)Nc2cccc(-c3ccc(Cl)cc3F)c2)cc1-c1ccc(F)cc1
InChIInChI=1S/C27H21ClF2N2O2.ClH/c28-20-7-10-23(25(30)16-20)18-2-1-3-22(14-18)32-27(33)19-6-11-26(34-13-12-31)24(15-19)17-4-8-21(29)9-5-17;/h1-11,14-16H,12-13,31H2,(H,32,33);1H
InChIKeyAKPHOLAPQGTAIZ-UHFFFAOYSA-N
XLogP6.96
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.39
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminoethoxy)-3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide;hydrochloride
CID 155527922
2-[4-[[4-(2-azaniumylethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethylazanium dichloride
CID 160740730
tert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate
CID 122623244
N-[3-(2-aminoethoxy)phenyl]-2,5-dichlorobenzamide
CID 63121176
3-chloro-N-[3-[6-(4-fluorophenyl)-2-pyridinyl]phenyl]benzamide
CID 46090638
N-[3-(2-aminoethoxy)phenyl]-3-chloro-4-hydroxybenzamide
CID 63121177
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
N-[4-(2-aminoethoxy)-3-(1H-pyrazol-5-yl)phenyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 71159323
N-[4-(2-aminoethoxy)-3-(1H-pyrazol-5-yl)phenyl]-4-fluoro-3-methoxybenzamide
CID 71159322
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-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
CID 155562257
4-[3-[(4-fluorobenzoyl)amino]phenyl]-N-hydroxybenzamide
CID 10308934

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide;hydrochloride?
The IUPAC name of 4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide;hydrochloride (CID 155525382) is 4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide;hydrochloride.
What is the SMILES notation for 4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide;hydrochloride?
The canonical SMILES for 4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide;hydrochloride is Cl.NCCOc1ccc(C(=O)Nc2cccc(-c3ccc(Cl)cc3F)c2)cc1-c1ccc(F)cc1.
What is the InChIKey of 4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide;hydrochloride?
The InChIKey is AKPHOLAPQGTAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N2O2.ClH/c28-20-7-10-23(25(30)16-20)18-2-1-3-22(14-18)32-27(33)19-6-11-26(34-13-12-31)24(15-19)17-4-8-21(29)9-5-17;/h1-11,14-16H,12-13,31H2,(H,32,33);1H.
What are the key properties of 4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide;hydrochloride?
4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide;hydrochloride has a molecular weight of 515.39 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide;hydrochloride is sourced from PubChem (CID 155525382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).