1-tert-butyl-8-[4-(trifluoromethyl)phenyl]-6,8a-dihydro-5H-1,7-naphthyridine

C19H21F3N2 — CID 90900563

IUPAC1-tert-butyl-8-[4-(trifluoromethyl)phenyl]-6,8a-dihydro-5H-1,7-naphthyridine
SMILESCC(C)(C)N1C=CC=C2CCN=C(c3ccc(C(F)(F)F)cc3)C21
InChIInChI=1S/C19H21F3N2/c1-18(2,3)24-12-4-5-14-10-11-23-16(17(14)24)13-6-8-15(9-7-13)19(20,21)22/h4-9,12,17H,10-11H2,1-3H3
InChIKeyOCZKLQQATWQBGL-UHFFFAOYSA-N
MW334.39 g/mol
LogP4.82
Rot. Bonds1

About 1-tert-butyl-8-[4-(trifluoromethyl)phenyl]-6,8a-dihydro-5H-1,7-naphthyridine

1-tert-butyl-8-[4-(trifluoromethyl)phenyl]-6,8a-dihydro-5H-1,7-naphthyridine (PubChem CID 90900563) has the molecular formula C19H21F3N2 and a molecular weight of 334.39 g/mol. Its IUPAC name is 1-tert-butyl-8-[4-(trifluoromethyl)phenyl]-6,8a-dihydro-5H-1,7-naphthyridine.

Molecular Properties

Compound Name1-tert-butyl-8-[4-(trifluoromethyl)phenyl]-6,8a-dihydro-5H-1,7-naphthyridine
PubChem CID90900563
Molecular FormulaC19H21F3N2
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name1-tert-butyl-8-[4-(trifluoromethyl)phenyl]-6,8a-dihydro-5H-1,7-naphthyridine
SMILESCC(C)(C)N1C=CC=C2CCN=C(c3ccc(C(F)(F)F)cc3)C21
InChIInChI=1S/C19H21F3N2/c1-18(2,3)24-12-4-5-14-10-11-23-16(17(14)24)13-6-8-15(9-7-13)19(20,21)22/h4-9,12,17H,10-11H2,1-3H3
InChIKeyOCZKLQQATWQBGL-UHFFFAOYSA-N
XLogP4.82
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-8-[4-(trifluoromethyl)phenyl]-6,8a-dihydro-5H-1,7-naphthyridine?
The IUPAC name of 1-tert-butyl-8-[4-(trifluoromethyl)phenyl]-6,8a-dihydro-5H-1,7-naphthyridine (CID 90900563) is 1-tert-butyl-8-[4-(trifluoromethyl)phenyl]-6,8a-dihydro-5H-1,7-naphthyridine.
What is the SMILES notation for 1-tert-butyl-8-[4-(trifluoromethyl)phenyl]-6,8a-dihydro-5H-1,7-naphthyridine?
The canonical SMILES for 1-tert-butyl-8-[4-(trifluoromethyl)phenyl]-6,8a-dihydro-5H-1,7-naphthyridine is CC(C)(C)N1C=CC=C2CCN=C(c3ccc(C(F)(F)F)cc3)C21.
What is the InChIKey of 1-tert-butyl-8-[4-(trifluoromethyl)phenyl]-6,8a-dihydro-5H-1,7-naphthyridine?
The InChIKey is OCZKLQQATWQBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2/c1-18(2,3)24-12-4-5-14-10-11-23-16(17(14)24)13-6-8-15(9-7-13)19(20,21)22/h4-9,12,17H,10-11H2,1-3H3.
What are the key properties of 1-tert-butyl-8-[4-(trifluoromethyl)phenyl]-6,8a-dihydro-5H-1,7-naphthyridine?
1-tert-butyl-8-[4-(trifluoromethyl)phenyl]-6,8a-dihydro-5H-1,7-naphthyridine has a molecular weight of 334.39 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-8-[4-(trifluoromethyl)phenyl]-6,8a-dihydro-5H-1,7-naphthyridine is sourced from PubChem (CID 90900563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).