2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid

C17H14F3N3O3 — CID 164606168

IUPAC2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1C(=O)Nc1ccc2c(n1)CCNC2
InChIInChI=1S/C17H14F3N3O3/c18-17(19,20)10-2-3-11(12(7-10)16(25)26)15(24)23-14-4-1-9-8-21-6-5-13(9)22-14/h1-4,7,21H,5-6,8H2,(H,25,26)(H,22,23,24)
InChIKeyJXEMGURETIKXAJ-UHFFFAOYSA-N
MW365.31 g/mol
LogP2.70
Rot. Bonds3

About 2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid

2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid (PubChem CID 164606168) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is 2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid
PubChem CID164606168
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Name2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1C(=O)Nc1ccc2c(n1)CCNC2
InChIInChI=1S/C17H14F3N3O3/c18-17(19,20)10-2-3-11(12(7-10)16(25)26)15(24)23-14-4-1-9-8-21-6-5-13(9)22-14/h1-4,7,21H,5-6,8H2,(H,25,26)(H,22,23,24)
InChIKeyJXEMGURETIKXAJ-UHFFFAOYSA-N
XLogP2.70
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid (CID 164606168) is 2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1C(=O)Nc1ccc2c(n1)CCNC2.
What is the InChIKey of 2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is JXEMGURETIKXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c18-17(19,20)10-2-3-11(12(7-10)16(25)26)15(24)23-14-4-1-9-8-21-6-5-13(9)22-14/h1-4,7,21H,5-6,8H2,(H,25,26)(H,22,23,24).
What are the key properties of 2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid?
2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 365.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 164606168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).