N-[2-(diethylamino)ethyl]-2-[3-[3-(2,3-difluorophenyl)propyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C40H40F5N3O2 — CID 44535978

IUPACN-[2-(diethylamino)ethyl]-2-[3-[3-(2,3-difluorophenyl)propyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(CCCc2cccc(F)c2F)c(=O)c2ccccc21
InChIInChI=1S/C40H40F5N3O2/c1-3-46(4-2)23-24-47(25-28-15-17-29(18-16-28)30-19-21-33(22-20-30)40(43,44)45)37(49)27-48-26-32(39(50)34-12-5-6-14-36(34)48)11-7-9-31-10-8-13-35(41)38(31)42/h5-6,8,10,12-22,26H,3-4,7,9,11,23-25,27H2,1-2H3
InChIKeyVKAMYOORSPTUCM-UHFFFAOYSA-N
MW689.77 g/mol
LogP8.51
Rot. Bonds14

About N-[2-(diethylamino)ethyl]-2-[3-[3-(2,3-difluorophenyl)propyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

N-[2-(diethylamino)ethyl]-2-[3-[3-(2,3-difluorophenyl)propyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 44535978) has the molecular formula C40H40F5N3O2 and a molecular weight of 689.77 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[3-[3-(2,3-difluorophenyl)propyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[3-[3-(2,3-difluorophenyl)propyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID44535978
Molecular FormulaC40H40F5N3O2
Molecular Weight689.77 g/mol
Exact Mass689.30
IUPAC NameN-[2-(diethylamino)ethyl]-2-[3-[3-(2,3-difluorophenyl)propyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(CCCc2cccc(F)c2F)c(=O)c2ccccc21
InChIInChI=1S/C40H40F5N3O2/c1-3-46(4-2)23-24-47(25-28-15-17-29(18-16-28)30-19-21-33(22-20-30)40(43,44)45)37(49)27-48-26-32(39(50)34-12-5-6-14-36(34)48)11-7-9-31-10-8-13-35(41)38(31)42/h5-6,8,10,12-22,26H,3-4,7,9,11,23-25,27H2,1-2H3
InChIKeyVKAMYOORSPTUCM-UHFFFAOYSA-N
XLogP8.51
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.77
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[3-[3-(2,3-difluorophenyl)propyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-[3-[3-(2,3-difluorophenyl)propyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 44535978) is N-[2-(diethylamino)ethyl]-2-[3-[3-(2,3-difluorophenyl)propyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[3-[3-(2,3-difluorophenyl)propyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[3-[3-(2,3-difluorophenyl)propyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(CCCc2cccc(F)c2F)c(=O)c2ccccc21.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[3-[3-(2,3-difluorophenyl)propyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is VKAMYOORSPTUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F5N3O2/c1-3-46(4-2)23-24-47(25-28-15-17-29(18-16-28)30-19-21-33(22-20-30)40(43,44)45)37(49)27-48-26-32(39(50)34-12-5-6-14-36(34)48)11-7-9-31-10-8-13-35(41)38(31)42/h5-6,8,10,12-22,26H,3-4,7,9,11,23-25,27H2,1-2H3.
What are the key properties of N-[2-(diethylamino)ethyl]-2-[3-[3-(2,3-difluorophenyl)propyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
N-[2-(diethylamino)ethyl]-2-[3-[3-(2,3-difluorophenyl)propyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 689.77 g/mol, XLogP of 8.51, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-[3-[3-(2,3-difluorophenyl)propyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 44535978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).