6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine

C19H20F4N4O — CID 118958421

IUPAC6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
SMILESFc1cccc(Oc2cc(C(F)(F)F)nc(N3CCC4NCCCC4C3)n2)c1
InChIInChI=1S/C19H20F4N4O/c20-13-4-1-5-14(9-13)28-17-10-16(19(21,22)23)25-18(26-17)27-8-6-15-12(11-27)3-2-7-24-15/h1,4-5,9-10,12,15,24H,2-3,6-8,11H2
InChIKeySKEFXGBGLIGVDP-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.01
Rot. Bonds3

About 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine

6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine (PubChem CID 118958421) has the molecular formula C19H20F4N4O and a molecular weight of 396.39 g/mol. Its IUPAC name is 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine.

Molecular Properties

Compound Name6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
PubChem CID118958421
Molecular FormulaC19H20F4N4O
Molecular Weight396.39 g/mol
Exact Mass396.16
IUPAC Name6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
SMILESFc1cccc(Oc2cc(C(F)(F)F)nc(N3CCC4NCCCC4C3)n2)c1
InChIInChI=1S/C19H20F4N4O/c20-13-4-1-5-14(9-13)28-17-10-16(19(21,22)23)25-18(26-17)27-8-6-15-12(11-27)3-2-7-24-15/h1,4-5,9-10,12,15,24H,2-3,6-8,11H2
InChIKeySKEFXGBGLIGVDP-UHFFFAOYSA-N
XLogP4.01
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine?
The IUPAC name of 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine (CID 118958421) is 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine.
What is the SMILES notation for 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine?
The canonical SMILES for 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine is Fc1cccc(Oc2cc(C(F)(F)F)nc(N3CCC4NCCCC4C3)n2)c1.
What is the InChIKey of 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine?
The InChIKey is SKEFXGBGLIGVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O/c20-13-4-1-5-14(9-13)28-17-10-16(19(21,22)23)25-18(26-17)27-8-6-15-12(11-27)3-2-7-24-15/h1,4-5,9-10,12,15,24H,2-3,6-8,11H2.
What are the key properties of 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine?
6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine has a molecular weight of 396.39 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine is sourced from PubChem (CID 118958421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).