N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C28H22F3N5O2 — CID 118393390

IUPACN-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCc2nc(-c3ccccc3)c(NC(=O)c3ccc(C(F)(F)F)c(-c4ncccn4)c3)cc2C1
InChIInChI=1S/C28H22F3N5O2/c1-17(37)36-13-10-23-20(16-36)15-24(25(34-23)18-6-3-2-4-7-18)35-27(38)19-8-9-22(28(29,30)31)21(14-19)26-32-11-5-12-33-26/h2-9,11-12,14-15H,10,13,16H2,1H3,(H,35,38)
InChIKeyJHJRTSFXFZTQBX-UHFFFAOYSA-N
MW517.51 g/mol
LogP5.38
Rot. Bonds4

About N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118393390) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118393390
Molecular FormulaC28H22F3N5O2
Molecular Weight517.51 g/mol
Exact Mass517.17
IUPAC NameN-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCc2nc(-c3ccccc3)c(NC(=O)c3ccc(C(F)(F)F)c(-c4ncccn4)c3)cc2C1
InChIInChI=1S/C28H22F3N5O2/c1-17(37)36-13-10-23-20(16-36)15-24(25(34-23)18-6-3-2-4-7-18)35-27(38)19-8-9-22(28(29,30)31)21(14-19)26-32-11-5-12-33-26/h2-9,11-12,14-15H,10,13,16H2,1H3,(H,35,38)
InChIKeyJHJRTSFXFZTQBX-UHFFFAOYSA-N
XLogP5.38
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118393390) is N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is CC(=O)N1CCc2nc(-c3ccccc3)c(NC(=O)c3ccc(C(F)(F)F)c(-c4ncccn4)c3)cc2C1.
What is the InChIKey of N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is JHJRTSFXFZTQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O2/c1-17(37)36-13-10-23-20(16-36)15-24(25(34-23)18-6-3-2-4-7-18)35-27(38)19-8-9-22(28(29,30)31)21(14-19)26-32-11-5-12-33-26/h2-9,11-12,14-15H,10,13,16H2,1H3,(H,35,38).
What are the key properties of N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 517.51 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).