3-[6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

C27H22FN3O2 — CID 95089113

About 3-[6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

3-[6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (PubChem CID 95089113) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is 3-[6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.

Molecular Properties

• Compound Name: 3-[6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
• PubChem CID: 95089113
• Molecular Formula: C27H22FN3O2
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.17
• IUPAC Name: 3-[6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
• SMILES: O=C(N[C@H]1CCCc2ccccc21)c1cccc(Oc2cc(-c3ccc(F)cc3)ncn2)c1
• InChI: InChI=1S/C27H22FN3O2/c28-21-13-11-19(12-14-21)25-16-26(30-17-29-25)33-22-8-3-7-20(15-22)27(32)31-24-10-4-6-18-5-1-2-9-23(18)24/h1-3,5,7-9,11-17,24H,4,6,10H2,(H,31,32)/t24-/m0/s1
• InChIKey: LFBMYLBBMFUQIW-DEOSSOPVSA-N
• XLogP: 5.88
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?

The IUPAC name of 3-[6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (CID 95089113) is 3-[6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.

What is the SMILES notation for 3-[6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?

The canonical SMILES for 3-[6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is O=C(N[C@H]1CCCc2ccccc21)c1cccc(Oc2cc(-c3ccc(F)cc3)ncn2)c1.

What is the InChIKey of 3-[6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?

The InChIKey is LFBMYLBBMFUQIW-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22FN3O2/c28-21-13-11-19(12-14-21)25-16-26(30-17-29-25)33-22-8-3-7-20(15-22)27(32)31-24-10-4-6-18-5-1-2-9-23(18)24/h1-3,5,7-9,11-17,24H,4,6,10H2,(H,31,32)/t24-/m0/s1.

What are the key properties of 3-[6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?

3-[6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide has a molecular weight of 439.49 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is sourced from PubChem (CID 95089113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).