2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-ethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride

C40H39ClF5N3O2S — CID 44536370

IUPAC2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-ethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride
SMILESCCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2cc(CN3CCCCC3)ccc21.Cl
InChIInChI=1S/C40H38F5N3O2S.ClH/c1-2-47(24-27-9-12-29(13-10-27)30-14-16-32(17-15-30)40(43,44)45)37(50)25-48-35-18-11-28(23-46-19-4-3-5-20-46)21-33(35)36(49)22-38(48)51-26-31-7-6-8-34(41)39(31)42;/h6-18,21-22H,2-5,19-20,23-26H2,1H3;1H
InChIKeyAUYOVGAXCKDORQ-UHFFFAOYSA-N
MW756.28 g/mol
LogP9.71
Rot. Bonds11

About 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-ethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-ethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride (PubChem CID 44536370) has the molecular formula C40H39ClF5N3O2S and a molecular weight of 756.28 g/mol. Its IUPAC name is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-ethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-ethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride
PubChem CID44536370
Molecular FormulaC40H39ClF5N3O2S
Molecular Weight756.28 g/mol
Exact Mass755.24
IUPAC Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-ethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride
SMILESCCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2cc(CN3CCCCC3)ccc21.Cl
InChIInChI=1S/C40H38F5N3O2S.ClH/c1-2-47(24-27-9-12-29(13-10-27)30-14-16-32(17-15-30)40(43,44)45)37(50)25-48-35-18-11-28(23-46-19-4-3-5-20-46)21-33(35)36(49)22-38(48)51-26-31-7-6-8-34(41)39(31)42;/h6-18,21-22H,2-5,19-20,23-26H2,1H3;1H
InChIKeyAUYOVGAXCKDORQ-UHFFFAOYSA-N
XLogP9.71
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.28
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-ethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-ethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride?
The IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-ethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride (CID 44536370) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-ethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-ethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride?
The canonical SMILES for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-ethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride is CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2cc(CN3CCCCC3)ccc21.Cl.
What is the InChIKey of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-ethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride?
The InChIKey is AUYOVGAXCKDORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F5N3O2S.ClH/c1-2-47(24-27-9-12-29(13-10-27)30-14-16-32(17-15-30)40(43,44)45)37(50)25-48-35-18-11-28(23-46-19-4-3-5-20-46)21-33(35)36(49)22-38(48)51-26-31-7-6-8-34(41)39(31)42;/h6-18,21-22H,2-5,19-20,23-26H2,1H3;1H.
What are the key properties of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-ethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride?
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-ethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride has a molecular weight of 756.28 g/mol, XLogP of 9.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-ethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride is sourced from PubChem (CID 44536370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).