4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-(trifluoromethoxy)benzonitrile

C18H11ClF3N3O2 — CID 118955743

IUPAC4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1OC(F)(F)F
InChIInChI=1S/C18H11ClF3N3O2/c19-13-2-4-15-11(6-13)5-12(17(26)25-15)9-24-14-3-1-10(8-23)16(7-14)27-18(20,21)22/h1-7,24H,9H2,(H,25,26)
InChIKeyAGNDYSBKXMQKIB-UHFFFAOYSA-N
MW393.75 g/mol
LogP4.56
Rot. Bonds4

About 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-(trifluoromethoxy)benzonitrile

4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-(trifluoromethoxy)benzonitrile (PubChem CID 118955743) has the molecular formula C18H11ClF3N3O2 and a molecular weight of 393.75 g/mol. Its IUPAC name is 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-(trifluoromethoxy)benzonitrile
PubChem CID118955743
Molecular FormulaC18H11ClF3N3O2
Molecular Weight393.75 g/mol
Exact Mass393.05
IUPAC Name4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1OC(F)(F)F
InChIInChI=1S/C18H11ClF3N3O2/c19-13-2-4-15-11(6-13)5-12(17(26)25-15)9-24-14-3-1-10(8-23)16(7-14)27-18(20,21)22/h1-7,24H,9H2,(H,25,26)
InChIKeyAGNDYSBKXMQKIB-UHFFFAOYSA-N
XLogP4.56
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.75
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-{[(6-Chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile
CID 118955625
4-[(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)methylamino]-2-methoxybenzonitrile
CID 118955554
4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-3-methoxybenzonitrile
CID 118955568
2-methoxy-4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylamino]benzonitrile
CID 118955570
4-((6-Chloro-8-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methylamino)-2-methoxybenzonitrile
CID 118955589
4-((6-Chloro-8-(2-morpholinoethoxy)-2-oxo-1,2-dihydroquinolin-3-yl)methylamino)-2-methoxybenzonitrile
CID 118955592
4-[[6-chloro-7-(1-methylpiperidin-4-yl)oxy-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
CID 118955597
4-((6-Chloro-7-(2-morpholinoethoxy)-2-oxo-1,2-dihydroquinolin-3-yl)methyl amino)-2-methoxybenzonitrile
CID 118955606
(S)-4-((1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl)amino)-2-methoxy benzonitrile
CID 118955607
4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-ethoxybenzonitrile
CID 118955611
2-methoxy-4-[[2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]methylamino]benzonitrile
CID 118955613
4-[[6-chloro-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1H-quinolin-3-yl]methylamino]-2-methoxybenzonitrile
CID 118955618

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-(trifluoromethoxy)benzonitrile?
The IUPAC name of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-(trifluoromethoxy)benzonitrile (CID 118955743) is 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-(trifluoromethoxy)benzonitrile is N#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1OC(F)(F)F.
What is the InChIKey of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-(trifluoromethoxy)benzonitrile?
The InChIKey is AGNDYSBKXMQKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O2/c19-13-2-4-15-11(6-13)5-12(17(26)25-15)9-24-14-3-1-10(8-23)16(7-14)27-18(20,21)22/h1-7,24H,9H2,(H,25,26).
What are the key properties of 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-(trifluoromethoxy)benzonitrile?
4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-(trifluoromethoxy)benzonitrile has a molecular weight of 393.75 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 118955743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).