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

C21H18F3N3O2 — CID 68702635

IUPACN-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-(2,3,3-trifluoroprop-1-enyl)benzamide
SMILESCc1cc(C=C(F)C(F)F)ccc1C(=O)Nc1cnc2cc(C(C)O)cnc2c1
InChIInChI=1S/C21H18F3N3O2/c1-11-5-13(6-17(22)20(23)24)3-4-16(11)21(29)27-15-8-19-18(26-10-15)7-14(9-25-19)12(2)28/h3-10,12,20,28H,1-2H3,(H,27,29)
InChIKeyJKYQGIUJEQOHIN-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.82
Rot. Bonds5

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

N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-(2,3,3-trifluoroprop-1-enyl)benzamide (PubChem CID 68702635) 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-(2,3,3-trifluoroprop-1-enyl)benzamide.

Molecular Properties

Compound NameN-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-(2,3,3-trifluoroprop-1-enyl)benzamide
PubChem CID68702635
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC NameN-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-(2,3,3-trifluoroprop-1-enyl)benzamide
SMILESCc1cc(C=C(F)C(F)F)ccc1C(=O)Nc1cnc2cc(C(C)O)cnc2c1
InChIInChI=1S/C21H18F3N3O2/c1-11-5-13(6-17(22)20(23)24)3-4-16(11)21(29)27-15-8-19-18(26-10-15)7-14(9-25-19)12(2)28/h3-10,12,20,28H,1-2H3,(H,27,29)
InChIKeyJKYQGIUJEQOHIN-UHFFFAOYSA-N
XLogP4.82
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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-(2,3,3-trifluoroprop-1-enyl)benzamide?
The IUPAC name of N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-(2,3,3-trifluoroprop-1-enyl)benzamide (CID 68702635) is N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-(2,3,3-trifluoroprop-1-enyl)benzamide.
What is the SMILES notation for N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-(2,3,3-trifluoroprop-1-enyl)benzamide?
The canonical SMILES for N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-(2,3,3-trifluoroprop-1-enyl)benzamide is Cc1cc(C=C(F)C(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-(2,3,3-trifluoroprop-1-enyl)benzamide?
The InChIKey is JKYQGIUJEQOHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-11-5-13(6-17(22)20(23)24)3-4-16(11)21(29)27-15-8-19-18(26-10-15)7-14(9-25-19)12(2)28/h3-10,12,20,28H,1-2H3,(H,27,29).
What are the key properties of N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-(2,3,3-trifluoroprop-1-enyl)benzamide?
N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-(2,3,3-trifluoroprop-1-enyl)benzamide has a molecular weight of 401.39 g/mol, XLogP of 4.82, 5 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-(2,3,3-trifluoroprop-1-enyl)benzamide is sourced from PubChem (CID 68702635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).