2-[7-(diethylaminomethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C38H36F5N3O2S — CID 10129665

IUPAC2-[7-(diethylaminomethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN(CC)Cc1ccc2c(=O)cc(SCc3cccc(F)c3F)n(CC(=O)N(C)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2c1
InChIInChI=1S/C38H36F5N3O2S/c1-4-45(5-2)22-26-11-18-31-33(19-26)46(36(20-34(31)47)49-24-29-7-6-8-32(39)37(29)40)23-35(48)44(3)21-25-9-12-27(13-10-25)28-14-16-30(17-15-28)38(41,42)43/h6-20H,4-5,21-24H2,1-3H3
InChIKeyRXTMLFGVIOVTIU-UHFFFAOYSA-N
MW693.78 g/mol
LogP8.76
Rot. Bonds12

About 2-[7-(diethylaminomethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2-[7-(diethylaminomethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 10129665) has the molecular formula C38H36F5N3O2S and a molecular weight of 693.78 g/mol. Its IUPAC name is 2-[7-(diethylaminomethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[7-(diethylaminomethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID10129665
Molecular FormulaC38H36F5N3O2S
Molecular Weight693.78 g/mol
Exact Mass693.24
IUPAC Name2-[7-(diethylaminomethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN(CC)Cc1ccc2c(=O)cc(SCc3cccc(F)c3F)n(CC(=O)N(C)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2c1
InChIInChI=1S/C38H36F5N3O2S/c1-4-45(5-2)22-26-11-18-31-33(19-26)46(36(20-34(31)47)49-24-29-7-6-8-32(39)37(29)40)23-35(48)44(3)21-25-9-12-27(13-10-25)28-14-16-30(17-15-28)38(41,42)43/h6-20H,4-5,21-24H2,1-3H3
InChIKeyRXTMLFGVIOVTIU-UHFFFAOYSA-N
XLogP8.76
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.78
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[7-(diethylaminomethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-(diethylaminomethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[7-(diethylaminomethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 10129665) is 2-[7-(diethylaminomethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[7-(diethylaminomethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[7-(diethylaminomethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CCN(CC)Cc1ccc2c(=O)cc(SCc3cccc(F)c3F)n(CC(=O)N(C)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2c1.
What is the InChIKey of 2-[7-(diethylaminomethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is RXTMLFGVIOVTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F5N3O2S/c1-4-45(5-2)22-26-11-18-31-33(19-26)46(36(20-34(31)47)49-24-29-7-6-8-32(39)37(29)40)23-35(48)44(3)21-25-9-12-27(13-10-25)28-14-16-30(17-15-28)38(41,42)43/h6-20H,4-5,21-24H2,1-3H3.
What are the key properties of 2-[7-(diethylaminomethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2-[7-(diethylaminomethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 693.78 g/mol, XLogP of 8.76, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(diethylaminomethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 10129665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).