[8-[[6-[2-[1-(4-fluorophenyl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol

C30H27F4N3O2 — CID 143320856

About [8-[[6-[2-[1-(4-fluorophenyl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol

[8-[[6-[2-[1-(4-fluorophenyl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol (PubChem CID 143320856) has the molecular formula C30H27F4N3O2 and a molecular weight of 537.56 g/mol. Its IUPAC name is [8-[[6-[2-[1-(4-fluorophenyl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol.

Molecular Properties

• Compound Name: [8-[[6-[2-[1-(4-fluorophenyl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
• PubChem CID: 143320856
• Molecular Formula: C30H27F4N3O2
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.20
• IUPAC Name: [8-[[6-[2-[1-(4-fluorophenyl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
• SMILES: CC(Oc1cc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2CC(CO)CC3)ncn1)c1ccc(F)cc1
• InChI: InChI=1S/C30H27F4N3O2/c1-18(20-7-10-23(31)11-8-20)39-28-14-22(30(32,33)34)9-12-24(28)27-15-29(36-17-35-27)37-26-4-2-3-21-6-5-19(16-38)13-25(21)26/h2-4,7-12,14-15,17-19,38H,5-6,13,16H2,1H3,(H,35,36,37)
• InChIKey: VMJRQNRSEWTEJH-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 67.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [8-[[6-[2-[1-(4-fluorophenyl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol?

The IUPAC name of [8-[[6-[2-[1-(4-fluorophenyl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol (CID 143320856) is [8-[[6-[2-[1-(4-fluorophenyl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol.

What is the SMILES notation for [8-[[6-[2-[1-(4-fluorophenyl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol?

The canonical SMILES for [8-[[6-[2-[1-(4-fluorophenyl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol is CC(Oc1cc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2CC(CO)CC3)ncn1)c1ccc(F)cc1.

What is the InChIKey of [8-[[6-[2-[1-(4-fluorophenyl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol?

The InChIKey is VMJRQNRSEWTEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N3O2/c1-18(20-7-10-23(31)11-8-20)39-28-14-22(30(32,33)34)9-12-24(28)27-15-29(36-17-35-27)37-26-4-2-3-21-6-5-19(16-38)13-25(21)26/h2-4,7-12,14-15,17-19,38H,5-6,13,16H2,1H3,(H,35,36,37).

What are the key properties of [8-[[6-[2-[1-(4-fluorophenyl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol?

[8-[[6-[2-[1-(4-fluorophenyl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol has a molecular weight of 537.56 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[6-[2-[1-(4-fluorophenyl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol is sourced from PubChem (CID 143320856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).