3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-7-methyl-1-[3-(trifluoromethyl)azetidin-1-yl]-2,6-naphthyridine

C22H21ClF3N3O2 — CID 135180899

IUPAC3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-7-methyl-1-[3-(trifluoromethyl)azetidin-1-yl]-2,6-naphthyridine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(C)cc3c(N3CC(C(F)(F)F)C3)n2)c1C
InChIInChI=1S/C22H21ClF3N3O2/c1-11-5-15-13(8-27-11)6-16(28-21(15)29-9-14(10-29)22(24,25)26)19-12(2)17(30-3)7-18(31-4)20(19)23/h5-8,14H,9-10H2,1-4H3
InChIKeySHZBNUXCAUOHDQ-UHFFFAOYSA-N
MW451.88 g/mol
LogP5.58
Rot. Bonds4

About 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-7-methyl-1-[3-(trifluoromethyl)azetidin-1-yl]-2,6-naphthyridine

3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-7-methyl-1-[3-(trifluoromethyl)azetidin-1-yl]-2,6-naphthyridine (PubChem CID 135180899) has the molecular formula C22H21ClF3N3O2 and a molecular weight of 451.88 g/mol. Its IUPAC name is 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-7-methyl-1-[3-(trifluoromethyl)azetidin-1-yl]-2,6-naphthyridine.

Molecular Properties

Compound Name3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-7-methyl-1-[3-(trifluoromethyl)azetidin-1-yl]-2,6-naphthyridine
PubChem CID135180899
Molecular FormulaC22H21ClF3N3O2
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-7-methyl-1-[3-(trifluoromethyl)azetidin-1-yl]-2,6-naphthyridine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(C)cc3c(N3CC(C(F)(F)F)C3)n2)c1C
InChIInChI=1S/C22H21ClF3N3O2/c1-11-5-15-13(8-27-11)6-16(28-21(15)29-9-14(10-29)22(24,25)26)19-12(2)17(30-3)7-18(31-4)20(19)23/h5-8,14H,9-10H2,1-4H3
InChIKeySHZBNUXCAUOHDQ-UHFFFAOYSA-N
XLogP5.58
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-7-methyl-1-[3-(trifluoromethyl)azetidin-1-yl]-2,6-naphthyridine?
The IUPAC name of 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-7-methyl-1-[3-(trifluoromethyl)azetidin-1-yl]-2,6-naphthyridine (CID 135180899) is 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-7-methyl-1-[3-(trifluoromethyl)azetidin-1-yl]-2,6-naphthyridine.
What is the SMILES notation for 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-7-methyl-1-[3-(trifluoromethyl)azetidin-1-yl]-2,6-naphthyridine?
The canonical SMILES for 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-7-methyl-1-[3-(trifluoromethyl)azetidin-1-yl]-2,6-naphthyridine is COc1cc(OC)c(Cl)c(-c2cc3cnc(C)cc3c(N3CC(C(F)(F)F)C3)n2)c1C.
What is the InChIKey of 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-7-methyl-1-[3-(trifluoromethyl)azetidin-1-yl]-2,6-naphthyridine?
The InChIKey is SHZBNUXCAUOHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2/c1-11-5-15-13(8-27-11)6-16(28-21(15)29-9-14(10-29)22(24,25)26)19-12(2)17(30-3)7-18(31-4)20(19)23/h5-8,14H,9-10H2,1-4H3.
What are the key properties of 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-7-methyl-1-[3-(trifluoromethyl)azetidin-1-yl]-2,6-naphthyridine?
3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-7-methyl-1-[3-(trifluoromethyl)azetidin-1-yl]-2,6-naphthyridine has a molecular weight of 451.88 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-7-methyl-1-[3-(trifluoromethyl)azetidin-1-yl]-2,6-naphthyridine is sourced from PubChem (CID 135180899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).