3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide

C36H31ClF3N5O3 — CID 24956335

IUPAC3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide
SMILESCC(=O)NC1CCN(c2cc(C(=O)Nc3ccc(C)c(-c4cc5cnc(Cl)cc5n(-c5ccccc5)c4=O)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C36H31ClF3N5O3/c1-21-8-9-27(18-30(21)31-16-24-20-41-33(37)19-32(24)45(35(31)48)28-6-4-3-5-7-28)43-34(47)23-14-25(36(38,39)40)17-29(15-23)44-12-10-26(11-13-44)42-22(2)46/h3-9,14-20,26H,10-13H2,1-2H3,(H,42,46)(H,43,47)
InChIKeyLLUUASVFQSBVHO-UHFFFAOYSA-N
MW674.12 g/mol
LogP7.39
Rot. Bonds6

About 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide

3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide (PubChem CID 24956335) has the molecular formula C36H31ClF3N5O3 and a molecular weight of 674.12 g/mol. Its IUPAC name is 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide
PubChem CID24956335
Molecular FormulaC36H31ClF3N5O3
Molecular Weight674.12 g/mol
Exact Mass673.21
IUPAC Name3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide
SMILESCC(=O)NC1CCN(c2cc(C(=O)Nc3ccc(C)c(-c4cc5cnc(Cl)cc5n(-c5ccccc5)c4=O)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C36H31ClF3N5O3/c1-21-8-9-27(18-30(21)31-16-24-20-41-33(37)19-32(24)45(35(31)48)28-6-4-3-5-7-28)43-34(47)23-14-25(36(38,39)40)17-29(15-23)44-12-10-26(11-13-44)42-22(2)46/h3-9,14-20,26H,10-13H2,1-2H3,(H,42,46)(H,43,47)
InChIKeyLLUUASVFQSBVHO-UHFFFAOYSA-N
XLogP7.39
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.12
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

AV-608
CID 9917079
N-(4-chlorophenyl)-5,5-difluoro-1-[3-fluoro-5-(pyridin-4-yl)benzoyl]piperidine-3-carboxamide
CID 121317995
N-[3-[4-[N-benzyl-4-(trifluoromethyl)anilino]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide
CID 11192476
5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-pyridin-3-ylbenzamide
CID 44571915
2-chloro-N-(4'-{[(cyclopropylmethyl)amino]carbonyl}-6-methyl-1,1'-biphenyl-3-yl)isonicotinamide
CID 44578670
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
4-chloro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86567605
N-(4-Chlorophenyl)-5,5-difluoro-1-(3-(pyridin-4-yl)benzoyl)piperidine-3-carboxamide
CID 121317958
N-(4-chlorophenyl)-5,5-difluoro-1-(3-pyridin-3-ylbenzoyl)piperidine-3-carboxamide
CID 121317970
N-(4-Chlorophenyl)-5,5-difluoro-1-[3-(2-pyridinyl)benzoyl]-3-piperidinecarboxamide
CID 121329877
4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide
CID 134142284

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 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) is 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide is CC(=O)NC1CCN(c2cc(C(=O)Nc3ccc(C)c(-c4cc5cnc(Cl)cc5n(-c5ccccc5)c4=O)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is LLUUASVFQSBVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClF3N5O3/c1-21-8-9-27(18-30(21)31-16-24-20-41-33(37)19-32(24)45(35(31)48)28-6-4-3-5-7-28)43-34(47)23-14-25(36(38,39)40)17-29(15-23)44-12-10-26(11-13-44)42-22(2)46/h3-9,14-20,26H,10-13H2,1-2H3,(H,42,46)(H,43,47).
What are the key properties of 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide?
3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 674.12 g/mol, XLogP of 7.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-2-oxo-1-phenyl-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 24956335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).