2-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1H-1,6-naphthyridin-4-one

C19H16ClF3N2O — CID 169257028

IUPAC2-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1H-1,6-naphthyridin-4-one
SMILESCc1cc(C(C)(C)C(F)(F)F)c(Cl)cc1-c1cc(=O)c2cnccc2[nH]1
InChIInChI=1S/C19H16ClF3N2O/c1-10-6-13(18(2,3)19(21,22)23)14(20)7-11(10)16-8-17(26)12-9-24-5-4-15(12)25-16/h4-9H,1-3H3,(H,25,26)
InChIKeyZPAGWOYHCSNWSL-UHFFFAOYSA-N
MW380.80 g/mol
LogP5.39
Rot. Bonds2

About 2-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1H-1,6-naphthyridin-4-one

2-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1H-1,6-naphthyridin-4-one (PubChem CID 169257028) has the molecular formula C19H16ClF3N2O and a molecular weight of 380.80 g/mol. Its IUPAC name is 2-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name2-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1H-1,6-naphthyridin-4-one
PubChem CID169257028
Molecular FormulaC19H16ClF3N2O
Molecular Weight380.80 g/mol
Exact Mass380.09
IUPAC Name2-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1H-1,6-naphthyridin-4-one
SMILESCc1cc(C(C)(C)C(F)(F)F)c(Cl)cc1-c1cc(=O)c2cnccc2[nH]1
InChIInChI=1S/C19H16ClF3N2O/c1-10-6-13(18(2,3)19(21,22)23)14(20)7-11(10)16-8-17(26)12-9-24-5-4-15(12)25-16/h4-9H,1-3H3,(H,25,26)
InChIKeyZPAGWOYHCSNWSL-UHFFFAOYSA-N
XLogP5.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.80
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1H-1,6-naphthyridin-4-one?
The IUPAC name of 2-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1H-1,6-naphthyridin-4-one (CID 169257028) is 2-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 2-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 2-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1H-1,6-naphthyridin-4-one is Cc1cc(C(C)(C)C(F)(F)F)c(Cl)cc1-c1cc(=O)c2cnccc2[nH]1.
What is the InChIKey of 2-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1H-1,6-naphthyridin-4-one?
The InChIKey is ZPAGWOYHCSNWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O/c1-10-6-13(18(2,3)19(21,22)23)14(20)7-11(10)16-8-17(26)12-9-24-5-4-15(12)25-16/h4-9H,1-3H3,(H,25,26).
What are the key properties of 2-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1H-1,6-naphthyridin-4-one?
2-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1H-1,6-naphthyridin-4-one has a molecular weight of 380.80 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 169257028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).