2-(3-chloro-5-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]acetamide;3-(difluoromethoxy)-5-fluoro-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]benzamide

C42H47ClF4N4O5 — CID 169215322

IUPAC2-(3-chloro-5-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]acetamide;3-(difluoromethoxy)-5-fluoro-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]benzamide
SMILESCOc1ccc(CCNC2CC(NC(=O)Cc3cc(F)cc(Cl)c3)C2)cc1.COc1ccc(CCNC2CC(NC(=O)c3cc(F)cc(OC(F)F)c3)C2)cc1
InChIInChI=1S/C21H24ClFN2O2.C21H23F3N2O3/c1-27-20-4-2-14(3-5-20)6-7-24-18-12-19(13-18)25-21(26)10-15-8-16(22)11-17(23)9-15;1-28-18-4-2-13(3-5-18)6-7-25-16-11-17(12-16)26-20(27)14-8-15(22)10-19(9-14)29-21(23)24/h2-5,8-9,11,18-19,24H,6-7,10,12-13H2,1H3,(H,25,26);2-5,8-10,16-17,21,25H,6-7,11-12H2,1H3,(H,26,27)
InChIKeyBMVRQZQDAIHLOB-UHFFFAOYSA-N
MW799.31 g/mol
LogP7.04
Rot. Bonds17

About 2-(3-chloro-5-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]acetamide;3-(difluoromethoxy)-5-fluoro-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]benzamide

2-(3-chloro-5-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]acetamide;3-(difluoromethoxy)-5-fluoro-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]benzamide (PubChem CID 169215322) has the molecular formula C42H47ClF4N4O5 and a molecular weight of 799.31 g/mol. Its IUPAC name is 2-(3-chloro-5-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]acetamide;3-(difluoromethoxy)-5-fluoro-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]benzamide.

Molecular Properties

Compound Name2-(3-chloro-5-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]acetamide;3-(difluoromethoxy)-5-fluoro-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]benzamide
PubChem CID169215322
Molecular FormulaC42H47ClF4N4O5
Molecular Weight799.31 g/mol
Exact Mass798.32
IUPAC Name2-(3-chloro-5-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]acetamide;3-(difluoromethoxy)-5-fluoro-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]benzamide
SMILESCOc1ccc(CCNC2CC(NC(=O)Cc3cc(F)cc(Cl)c3)C2)cc1.COc1ccc(CCNC2CC(NC(=O)c3cc(F)cc(OC(F)F)c3)C2)cc1
InChIInChI=1S/C21H24ClFN2O2.C21H23F3N2O3/c1-27-20-4-2-14(3-5-20)6-7-24-18-12-19(13-18)25-21(26)10-15-8-16(22)11-17(23)9-15;1-28-18-4-2-13(3-5-18)6-7-25-16-11-17(12-16)26-20(27)14-8-15(22)10-19(9-14)29-21(23)24/h2-5,8-9,11,18-19,24H,6-7,10,12-13H2,1H3,(H,25,26);2-5,8-10,16-17,21,25H,6-7,11-12H2,1H3,(H,26,27)
InChIKeyBMVRQZQDAIHLOB-UHFFFAOYSA-N
XLogP7.04
TPSA109.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.31
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-(3-chloro-5-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]acetamide;3-(difluoromethoxy)-5-fluoro-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]benzamide with MolForge

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Related Compounds

3-chloro-N-[(1R,3R)-3-[[3-(difluoromethyl)phenyl]methylamino]cyclopentyl]-5-fluorobenzamide
CID 169215344
5-chloro-2-fluoro-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 26586018
4-chloro-2-fluoro-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 26024473
2-(2,4-dichlorophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 18267777
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-hydroxy-4-methoxybenzamide
CID 27884454
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methoxy-5-methylphenyl)acetamide
CID 18116815
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-(difluoromethoxy)benzamide
CID 55893056
N-[2-(4-methoxyphenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65472958
N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethoxy)benzamide
CID 27646459
N-[3-(butylamino)-5-carbamoylcyclohexyl]-4-methoxybenzamide
CID 23447177
4-fluoro-N-[(1R,5S)-8-[3-(4-methoxyphenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 91912162
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[4-(difluoromethoxy)phenyl]acetamide
CID 119456975

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]acetamide;3-(difluoromethoxy)-5-fluoro-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]benzamide?
The IUPAC name of 2-(3-chloro-5-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]acetamide;3-(difluoromethoxy)-5-fluoro-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]benzamide (CID 169215322) is 2-(3-chloro-5-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]acetamide;3-(difluoromethoxy)-5-fluoro-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]benzamide.
What is the SMILES notation for 2-(3-chloro-5-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]acetamide;3-(difluoromethoxy)-5-fluoro-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]benzamide?
The canonical SMILES for 2-(3-chloro-5-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]acetamide;3-(difluoromethoxy)-5-fluoro-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]benzamide is COc1ccc(CCNC2CC(NC(=O)Cc3cc(F)cc(Cl)c3)C2)cc1.COc1ccc(CCNC2CC(NC(=O)c3cc(F)cc(OC(F)F)c3)C2)cc1.
What is the InChIKey of 2-(3-chloro-5-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]acetamide;3-(difluoromethoxy)-5-fluoro-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]benzamide?
The InChIKey is BMVRQZQDAIHLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O2.C21H23F3N2O3/c1-27-20-4-2-14(3-5-20)6-7-24-18-12-19(13-18)25-21(26)10-15-8-16(22)11-17(23)9-15;1-28-18-4-2-13(3-5-18)6-7-25-16-11-17(12-16)26-20(27)14-8-15(22)10-19(9-14)29-21(23)24/h2-5,8-9,11,18-19,24H,6-7,10,12-13H2,1H3,(H,25,26);2-5,8-10,16-17,21,25H,6-7,11-12H2,1H3,(H,26,27).
What are the key properties of 2-(3-chloro-5-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]acetamide;3-(difluoromethoxy)-5-fluoro-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]benzamide?
2-(3-chloro-5-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]acetamide;3-(difluoromethoxy)-5-fluoro-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]benzamide has a molecular weight of 799.31 g/mol, XLogP of 7.04, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]acetamide;3-(difluoromethoxy)-5-fluoro-N-[3-[2-(4-methoxyphenyl)ethylamino]cyclobutyl]benzamide is sourced from PubChem (CID 169215322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).