N,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide

C46H59BF6N6O4 — CID 159460452

IUPACN,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide
SMILESCCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)c(C(F)(F)F)c1.CCN(CC)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)c1
InChIInChI=1S/C28H34F3N5O.C18H25BF3NO3/c1-3-36(4-2)27(37)20-9-10-21(23(17-20)28(29,30)31)26-18-25(22-19-32-13-11-24(22)34-26)33-12-8-16-35-14-6-5-7-15-35;1-7-23(8-2)15(24)12-9-10-14(13(11-12)18(20,21)22)19-25-16(3,4)17(5,6)26-19/h9-11,13,17-19H,3-8,12,14-16H2,1-2H3,(H,33,34);9-11H,7-8H2,1-6H3
InChIKeyLUNHXHOHGYXZPV-UHFFFAOYSA-N
MW884.82 g/mol
LogP9.57
Rot. Bonds13

About N,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide

N,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide (PubChem CID 159460452) has the molecular formula C46H59BF6N6O4 and a molecular weight of 884.82 g/mol. Its IUPAC name is N,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide
PubChem CID159460452
Molecular FormulaC46H59BF6N6O4
Molecular Weight884.82 g/mol
Exact Mass884.46
IUPAC NameN,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide
SMILESCCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)c(C(F)(F)F)c1.CCN(CC)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)c1
InChIInChI=1S/C28H34F3N5O.C18H25BF3NO3/c1-3-36(4-2)27(37)20-9-10-21(23(17-20)28(29,30)31)26-18-25(22-19-32-13-11-24(22)34-26)33-12-8-16-35-14-6-5-7-15-35;1-7-23(8-2)15(24)12-9-10-14(13(11-12)18(20,21)22)19-25-16(3,4)17(5,6)26-19/h9-11,13,17-19H,3-8,12,14-16H2,1-2H3,(H,33,34);9-11H,7-8H2,1-6H3
InChIKeyLUNHXHOHGYXZPV-UHFFFAOYSA-N
XLogP9.57
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.82
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[3-(dimethylamino)propyl]-3-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
CID 53492947
4-[2-methyl-4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 53308042
2-[5-(4-acetylphenyl)naphthalen-1-yl]-N-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide
CID 44533393
1-[4-[4-(4-Methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 49781042
4-[4-(2-Oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 49871897
N-(1-Methylpiperidin-4-yl)-4'-(2-oxo-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-1(2H)-yl)-2'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxamide
CID 53308041
N-methyl-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 56673417
N-methyl-4-[6-oxo-1-[2-[3-(1-piperidin-4-ylpyrazol-4-yl)quinolin-6-yl]ethyl]pyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168273686
4-[1-[2,2-difluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-N-methyl-2-(trifluoromethyl)benzamide
CID 168274019
N-methyl-4-[6-oxo-1-[2-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]ethyl]pyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168276305
N-methyl-4-[1-[2-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168276664
N-methyl-4-[6-oxo-1-[2-[3-(2-piperidin-1-ylethylamino)quinolin-6-yl]ethyl]pyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168293804

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide (CID 159460452) is N,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide is CCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)c(C(F)(F)F)c1.CCN(CC)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)c1.
What is the InChIKey of N,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is LUNHXHOHGYXZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O.C18H25BF3NO3/c1-3-36(4-2)27(37)20-9-10-21(23(17-20)28(29,30)31)26-18-25(22-19-32-13-11-24(22)34-26)33-12-8-16-35-14-6-5-7-15-35;1-7-23(8-2)15(24)12-9-10-14(13(11-12)18(20,21)22)19-25-16(3,4)17(5,6)26-19/h9-11,13,17-19H,3-8,12,14-16H2,1-2H3,(H,33,34);9-11H,7-8H2,1-6H3.
What are the key properties of N,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide?
N,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 884.82 g/mol, XLogP of 9.57, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 159460452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).