N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methane;N-[4-methyl-3-[1-methyl-2-oxo-7-[(E)-prop-1-enyl]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide;molecular hydrogen;[(E)-prop-1-enyl]boronic acid

C84H84BClF9N9O8 — CID 158899436

IUPACN-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methane;N-[4-methyl-3-[1-methyl-2-oxo-7-[(E)-prop-1-enyl]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide;molecular hydrogen;[(E)-prop-1-enyl]boronic acid
SMILESC.C.C.C/C=C/B(O)O.C/C=C/c1cc2c(cn1)cc(-c1cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc1C)c(=O)n2C.CCCc1cc2c(cn1)cc(-c1cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc1C)c(=O)n2C.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(Cl)cc2n(C)c1=O.[H][H]
InChIInChI=1S/C27H24F3N3O2.C27H22F3N3O2.C24H17ClF3N3O2.C3H7BO2.3CH4.H2/c2*1-4-6-20-14-24-18(15-31-20)12-23(26(35)33(24)3)22-13-21(10-9-16(22)2)32-25(34)17-7-5-8-19(11-17)27(28,29)30;1-13-6-7-17(30-22(32)14-4-3-5-16(8-14)24(26,27)28)10-18(13)19-9-15-12-29-21(25)11-20(15)31(2)23(19)33;1-2-3-4(5)6;;;;/h5,7-15H,4,6H2,1-3H3,(H,32,34);4-15H,1-3H3,(H,32,34);3-12H,1-2H3,(H,30,32);2-3,5-6H,1H3;3*1H4;1H/b;6-4+;;3-2+;;;;
InChIKeyJFGAYVYNNFGXEQ-SORPXWAHSA-N
MW1564.90 g/mol
LogP19.91
Rot. Bonds13

About N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methane;N-[4-methyl-3-[1-methyl-2-oxo-7-[(E)-prop-1-enyl]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide;molecular hydrogen;[(E)-prop-1-enyl]boronic acid

N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methane;N-[4-methyl-3-[1-methyl-2-oxo-7-[(E)-prop-1-enyl]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide;molecular hydrogen;[(E)-prop-1-enyl]boronic acid (PubChem CID 158899436) has the molecular formula C84H84BClF9N9O8 and a molecular weight of 1564.90 g/mol. Its IUPAC name is N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methane;N-[4-methyl-3-[1-methyl-2-oxo-7-[(E)-prop-1-enyl]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide;molecular hydrogen;[(E)-prop-1-enyl]boronic acid.

Molecular Properties

Compound NameN-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methane;N-[4-methyl-3-[1-methyl-2-oxo-7-[(E)-prop-1-enyl]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide;molecular hydrogen;[(E)-prop-1-enyl]boronic acid
PubChem CID158899436
Molecular FormulaC84H84BClF9N9O8
Molecular Weight1564.90 g/mol
Exact Mass1563.61
IUPAC NameN-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methane;N-[4-methyl-3-[1-methyl-2-oxo-7-[(E)-prop-1-enyl]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide;molecular hydrogen;[(E)-prop-1-enyl]boronic acid
SMILESC.C.C.C/C=C/B(O)O.C/C=C/c1cc2c(cn1)cc(-c1cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc1C)c(=O)n2C.CCCc1cc2c(cn1)cc(-c1cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc1C)c(=O)n2C.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(Cl)cc2n(C)c1=O.[H][H]
InChIInChI=1S/C27H24F3N3O2.C27H22F3N3O2.C24H17ClF3N3O2.C3H7BO2.3CH4.H2/c2*1-4-6-20-14-24-18(15-31-20)12-23(26(35)33(24)3)22-13-21(10-9-16(22)2)32-25(34)17-7-5-8-19(11-17)27(28,29)30;1-13-6-7-17(30-22(32)14-4-3-5-16(8-14)24(26,27)28)10-18(13)19-9-15-12-29-21(25)11-20(15)31(2)23(19)33;1-2-3-4(5)6;;;;/h5,7-15H,4,6H2,1-3H3,(H,32,34);4-15H,1-3H3,(H,32,34);3-12H,1-2H3,(H,30,32);2-3,5-6H,1H3;3*1H4;1H/b;6-4+;;3-2+;;;;
InChIKeyJFGAYVYNNFGXEQ-SORPXWAHSA-N
XLogP19.91
TPSA232.43 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001564.90
LogP ≤ 519.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methane;N-[4-methyl-3-[1-methyl-2-oxo-7-[(E)-prop-1-enyl]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide;molecular hydrogen;[(E)-prop-1-enyl]boronic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[8-[(7-Chloroquinolin-4-yl)amino]octyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 155536660
2-[6-[(7-Chloroquinolin-4-yl)amino]hexyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 155553736
N-[4-methyl-3-[1-methyl-2-oxo-7-(2-pyridin-4-ylethyl)-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 24952423
N-[4-methyl-3-[1-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 24952424
N-[4-methyl-3-(1-methyl-2-oxo-7-phenyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 24952426
N-[4-methyl-3-(1-methyl-2-oxo-7-pyridin-2-yl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 24952769
N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 24954169
3-(4-acetamidopiperidin-1-yl)-N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 24955624
N-[3-[7-[(E)-2-(4-chlorophenyl)ethenyl]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 24955626
N-[4-methyl-3-[1-methyl-2-oxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 24955974
N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 24956333
3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide
CID 24956335

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methane;N-[4-methyl-3-[1-methyl-2-oxo-7-[(E)-prop-1-enyl]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide;molecular hydrogen;[(E)-prop-1-enyl]boronic acid?
The IUPAC name of N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methane;N-[4-methyl-3-[1-methyl-2-oxo-7-[(E)-prop-1-enyl]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide;molecular hydrogen;[(E)-prop-1-enyl]boronic acid (CID 158899436) is N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methane;N-[4-methyl-3-[1-methyl-2-oxo-7-[(E)-prop-1-enyl]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide;molecular hydrogen;[(E)-prop-1-enyl]boronic acid.
What is the SMILES notation for N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methane;N-[4-methyl-3-[1-methyl-2-oxo-7-[(E)-prop-1-enyl]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide;molecular hydrogen;[(E)-prop-1-enyl]boronic acid?
The canonical SMILES for N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methane;N-[4-methyl-3-[1-methyl-2-oxo-7-[(E)-prop-1-enyl]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide;molecular hydrogen;[(E)-prop-1-enyl]boronic acid is C.C.C.C/C=C/B(O)O.C/C=C/c1cc2c(cn1)cc(-c1cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc1C)c(=O)n2C.CCCc1cc2c(cn1)cc(-c1cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc1C)c(=O)n2C.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(Cl)cc2n(C)c1=O.[H][H].
What is the InChIKey of N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methane;N-[4-methyl-3-[1-methyl-2-oxo-7-[(E)-prop-1-enyl]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide;molecular hydrogen;[(E)-prop-1-enyl]boronic acid?
The InChIKey is JFGAYVYNNFGXEQ-SORPXWAHSA-N. The full InChI is InChI=1S/C27H24F3N3O2.C27H22F3N3O2.C24H17ClF3N3O2.C3H7BO2.3CH4.H2/c2*1-4-6-20-14-24-18(15-31-20)12-23(26(35)33(24)3)22-13-21(10-9-16(22)2)32-25(34)17-7-5-8-19(11-17)27(28,29)30;1-13-6-7-17(30-22(32)14-4-3-5-16(8-14)24(26,27)28)10-18(13)19-9-15-12-29-21(25)11-20(15)31(2)23(19)33;1-2-3-4(5)6;;;;/h5,7-15H,4,6H2,1-3H3,(H,32,34);4-15H,1-3H3,(H,32,34);3-12H,1-2H3,(H,30,32);2-3,5-6H,1H3;3*1H4;1H/b;6-4+;;3-2+;;;;.
What are the key properties of N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methane;N-[4-methyl-3-[1-methyl-2-oxo-7-[(E)-prop-1-enyl]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide;molecular hydrogen;[(E)-prop-1-enyl]boronic acid?
N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methane;N-[4-methyl-3-[1-methyl-2-oxo-7-[(E)-prop-1-enyl]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide;molecular hydrogen;[(E)-prop-1-enyl]boronic acid has a molecular weight of 1564.90 g/mol, XLogP of 19.91, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methane;N-[4-methyl-3-[1-methyl-2-oxo-7-[(E)-prop-1-enyl]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide;molecular hydrogen;[(E)-prop-1-enyl]boronic acid is sourced from PubChem (CID 158899436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).