N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide

C21H18F3N3O2 — CID 24803057

IUPACN-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
SMILESCc1cc(/C=C/C(F)(F)F)ccc1C(=O)Nc1cnc2cc(C(C)O)cnc2c1
InChIInChI=1S/C21H18F3N3O2/c1-12-7-14(5-6-21(22,23)24)3-4-17(12)20(29)27-16-9-19-18(26-11-16)8-15(10-25-19)13(2)28/h3-11,13,28H,1-2H3,(H,27,29)/b6-5+
InChIKeyHJIBGWQWJFYOAB-AATRIKPKSA-N
MW401.39 g/mol
LogP4.82
Rot. Bonds4

About N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide

N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide (PubChem CID 24803057) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
PubChem CID24803057
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC NameN-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
SMILESCc1cc(/C=C/C(F)(F)F)ccc1C(=O)Nc1cnc2cc(C(C)O)cnc2c1
InChIInChI=1S/C21H18F3N3O2/c1-12-7-14(5-6-21(22,23)24)3-4-17(12)20(29)27-16-9-19-18(26-11-16)8-15(10-25-19)13(2)28/h3-11,13,28H,1-2H3,(H,27,29)/b6-5+
InChIKeyHJIBGWQWJFYOAB-AATRIKPKSA-N
XLogP4.82
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
The IUPAC name of N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide (CID 24803057) is N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide.
What is the SMILES notation for N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
The canonical SMILES for N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide is Cc1cc(/C=C/C(F)(F)F)ccc1C(=O)Nc1cnc2cc(C(C)O)cnc2c1.
What is the InChIKey of N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
The InChIKey is HJIBGWQWJFYOAB-AATRIKPKSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-12-7-14(5-6-21(22,23)24)3-4-17(12)20(29)27-16-9-19-18(26-11-16)8-15(10-25-19)13(2)28/h3-11,13,28H,1-2H3,(H,27,29)/b6-5+.
What are the key properties of N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide has a molecular weight of 401.39 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide is sourced from PubChem (CID 24803057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).