2-[(2-acetylcyclopenten-1-yl)-[4-(4-chlorophenyl)but-1-en-2-yl]amino]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;ethane

C47H69ClF3N3O2 — CID 142134562

IUPAC2-[(2-acetylcyclopenten-1-yl)-[4-(4-chlorophenyl)but-1-en-2-yl]amino]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;ethane
SMILESC=C(CCc1ccc(Cl)cc1)N(CC(=O)N(CCN(CC)CC)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1=C(C(C)=O)CCC1.CC.CC.CC.CC
InChIInChI=1S/C39H45ClF3N3O2.4C2H6/c1-5-44(6-2)24-25-45(26-31-12-16-32(17-13-31)33-18-20-34(21-19-33)39(41,42)43)38(48)27-46(37-9-7-8-36(37)29(4)47)28(3)10-11-30-14-22-35(40)23-15-30;4*1-2/h12-23H,3,5-11,24-27H2,1-2,4H3;4*1-2H3
InChIKeyYXHMHKJHJFHQON-UHFFFAOYSA-N
MW800.54 g/mol
LogP13.28
Rot. Bonds16

About 2-[(2-acetylcyclopenten-1-yl)-[4-(4-chlorophenyl)but-1-en-2-yl]amino]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;ethane

2-[(2-acetylcyclopenten-1-yl)-[4-(4-chlorophenyl)but-1-en-2-yl]amino]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;ethane (PubChem CID 142134562) has the molecular formula C47H69ClF3N3O2 and a molecular weight of 800.54 g/mol. Its IUPAC name is 2-[(2-acetylcyclopenten-1-yl)-[4-(4-chlorophenyl)but-1-en-2-yl]amino]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;ethane.

Molecular Properties

Compound Name2-[(2-acetylcyclopenten-1-yl)-[4-(4-chlorophenyl)but-1-en-2-yl]amino]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;ethane
PubChem CID142134562
Molecular FormulaC47H69ClF3N3O2
Molecular Weight800.54 g/mol
Exact Mass799.50
IUPAC Name2-[(2-acetylcyclopenten-1-yl)-[4-(4-chlorophenyl)but-1-en-2-yl]amino]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;ethane
SMILESC=C(CCc1ccc(Cl)cc1)N(CC(=O)N(CCN(CC)CC)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1=C(C(C)=O)CCC1.CC.CC.CC.CC
InChIInChI=1S/C39H45ClF3N3O2.4C2H6/c1-5-44(6-2)24-25-45(26-31-12-16-32(17-13-31)33-18-20-34(21-19-33)39(41,42)43)38(48)27-46(37-9-7-8-36(37)29(4)47)28(3)10-11-30-14-22-35(40)23-15-30;4*1-2/h12-23H,3,5-11,24-27H2,1-2,4H3;4*1-2H3
InChIKeyYXHMHKJHJFHQON-UHFFFAOYSA-N
XLogP13.28
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.54
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(2-acetylcyclopenten-1-yl)-[4-(4-chlorophenyl)but-1-en-2-yl]amino]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;ethane 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

2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 143241857
N-[2-(diethylamino)ethyl]-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]acetamide
CID 173269048
N',N'-diethyl-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]ethane-1,2-diamine
CID 142134445
N-(2-aminoethyl)-2-[1-[(4-fluorophenyl)methylsulfanyl]ethenyl-(2-prop-1-en-2-ylcyclopenten-1-yl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide;methanethiol
CID 142080928
N-[2-(dimethylamino)ethyl]-2-[(2-methyl-5-phenylpent-2-en-3-yl)-[(Z)-2-oxopentan-3-ylideneamino]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 143242619
N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;bis(2,3-dihydroxybutanedioic acid)
CID 57388646
N-[2-(diethylamino)ethyl]-2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 58788388
N-(2-chloroethyl)-N-ethyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 63395080
N-[2-(diethylamino)ethyl]-2-(6-ethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 159515033
N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 90694637
N-(3,4-difluorophenyl)-N-ethyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55591847
N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 44535429

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetylcyclopenten-1-yl)-[4-(4-chlorophenyl)but-1-en-2-yl]amino]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;ethane?
The IUPAC name of 2-[(2-acetylcyclopenten-1-yl)-[4-(4-chlorophenyl)but-1-en-2-yl]amino]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;ethane (CID 142134562) is 2-[(2-acetylcyclopenten-1-yl)-[4-(4-chlorophenyl)but-1-en-2-yl]amino]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;ethane.
What is the SMILES notation for 2-[(2-acetylcyclopenten-1-yl)-[4-(4-chlorophenyl)but-1-en-2-yl]amino]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;ethane?
The canonical SMILES for 2-[(2-acetylcyclopenten-1-yl)-[4-(4-chlorophenyl)but-1-en-2-yl]amino]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;ethane is C=C(CCc1ccc(Cl)cc1)N(CC(=O)N(CCN(CC)CC)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1=C(C(C)=O)CCC1.CC.CC.CC.CC.
What is the InChIKey of 2-[(2-acetylcyclopenten-1-yl)-[4-(4-chlorophenyl)but-1-en-2-yl]amino]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;ethane?
The InChIKey is YXHMHKJHJFHQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45ClF3N3O2.4C2H6/c1-5-44(6-2)24-25-45(26-31-12-16-32(17-13-31)33-18-20-34(21-19-33)39(41,42)43)38(48)27-46(37-9-7-8-36(37)29(4)47)28(3)10-11-30-14-22-35(40)23-15-30;4*1-2/h12-23H,3,5-11,24-27H2,1-2,4H3;4*1-2H3.
What are the key properties of 2-[(2-acetylcyclopenten-1-yl)-[4-(4-chlorophenyl)but-1-en-2-yl]amino]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;ethane?
2-[(2-acetylcyclopenten-1-yl)-[4-(4-chlorophenyl)but-1-en-2-yl]amino]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;ethane has a molecular weight of 800.54 g/mol, XLogP of 13.28, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetylcyclopenten-1-yl)-[4-(4-chlorophenyl)but-1-en-2-yl]amino]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;ethane is sourced from PubChem (CID 142134562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).