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

C41H41ClF5N3O2S — CID 44536372

IUPAC2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride
SMILESCC(C)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2cc(CN3CCCCC3)ccc21.Cl
InChIInChI=1S/C41H40F5N3O2S.ClH/c1-27(2)48(24-28-9-12-30(13-10-28)31-14-16-33(17-15-31)41(44,45)46)38(51)25-49-36-18-11-29(23-47-19-4-3-5-20-47)21-34(36)37(50)22-39(49)52-26-32-7-6-8-35(42)40(32)43;/h6-18,21-22,27H,3-5,19-20,23-26H2,1-2H3;1H
InChIKeyJRPFDEBOAAZINF-UHFFFAOYSA-N
MW770.31 g/mol
LogP10.10
Rot. Bonds11

About 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-propan-2-yl-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-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride (PubChem CID 44536372) has the molecular formula C41H41ClF5N3O2S and a molecular weight of 770.31 g/mol. Its IUPAC name is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-propan-2-yl-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-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride
PubChem CID44536372
Molecular FormulaC41H41ClF5N3O2S
Molecular Weight770.31 g/mol
Exact Mass769.25
IUPAC Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride
SMILESCC(C)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2cc(CN3CCCCC3)ccc21.Cl
InChIInChI=1S/C41H40F5N3O2S.ClH/c1-27(2)48(24-28-9-12-30(13-10-28)31-14-16-33(17-15-31)41(44,45)46)38(51)25-49-36-18-11-29(23-47-19-4-3-5-20-47)21-34(36)37(50)22-39(49)52-26-32-7-6-8-35(42)40(32)43;/h6-18,21-22,27H,3-5,19-20,23-26H2,1-2H3;1H
InChIKeyJRPFDEBOAAZINF-UHFFFAOYSA-N
XLogP10.10
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.31
LogP ≤ 510.10
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-propan-2-yl-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-propan-2-yl-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-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride (CID 44536372) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-propan-2-yl-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-propan-2-yl-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-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride is CC(C)N(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-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride?
The InChIKey is JRPFDEBOAAZINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F5N3O2S.ClH/c1-27(2)48(24-28-9-12-30(13-10-28)31-14-16-33(17-15-31)41(44,45)46)38(51)25-49-36-18-11-29(23-47-19-4-3-5-20-47)21-34(36)37(50)22-39(49)52-26-32-7-6-8-35(42)40(32)43;/h6-18,21-22,27H,3-5,19-20,23-26H2,1-2H3;1H.
What are the key properties of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-propan-2-yl-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-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride has a molecular weight of 770.31 g/mol, XLogP of 10.10, 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-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride is sourced from PubChem (CID 44536372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).