[3-amino-3-[4-[12-phenyl-3-(3,3,3-trifluoropropyl)-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutyl]methanol

C28H25F3N6O — CID 44555653

About [3-amino-3-[4-[12-phenyl-3-(3,3,3-trifluoropropyl)-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutyl]methanol

[3-amino-3-[4-[12-phenyl-3-(3,3,3-trifluoropropyl)-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutyl]methanol (PubChem CID 44555653) has the molecular formula C28H25F3N6O and a molecular weight of 518.54 g/mol. Its IUPAC name is [3-amino-3-[4-[12-phenyl-3-(3,3,3-trifluoropropyl)-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutyl]methanol.

Molecular Properties

• Compound Name: [3-amino-3-[4-[12-phenyl-3-(3,3,3-trifluoropropyl)-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutyl]methanol
• PubChem CID: 44555653
• Molecular Formula: C28H25F3N6O
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.20
• IUPAC Name: [3-amino-3-[4-[12-phenyl-3-(3,3,3-trifluoropropyl)-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutyl]methanol
• SMILES: NC1(c2ccc(-c3nc4ccc5nnc(CCC(F)(F)F)n5c4nc3-c3ccccc3)cc2)CC(CO)C1
• InChI: InChI=1S/C28H25F3N6O/c29-28(30,31)13-12-23-36-35-22-11-10-21-26(37(22)23)34-25(18-4-2-1-3-5-18)24(33-21)19-6-8-20(9-7-19)27(32)14-17(15-27)16-38/h1-11,17,38H,12-16,32H2
• InChIKey: CTFXOQGLFMHCOM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 102.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-[4-[12-phenyl-3-(3,3,3-trifluoropropyl)-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutyl]methanol?

The IUPAC name of [3-amino-3-[4-[12-phenyl-3-(3,3,3-trifluoropropyl)-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutyl]methanol (CID 44555653) is [3-amino-3-[4-[12-phenyl-3-(3,3,3-trifluoropropyl)-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutyl]methanol.

What is the SMILES notation for [3-amino-3-[4-[12-phenyl-3-(3,3,3-trifluoropropyl)-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutyl]methanol?

The canonical SMILES for [3-amino-3-[4-[12-phenyl-3-(3,3,3-trifluoropropyl)-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutyl]methanol is NC1(c2ccc(-c3nc4ccc5nnc(CCC(F)(F)F)n5c4nc3-c3ccccc3)cc2)CC(CO)C1.

What is the InChIKey of [3-amino-3-[4-[12-phenyl-3-(3,3,3-trifluoropropyl)-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutyl]methanol?

The InChIKey is CTFXOQGLFMHCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O/c29-28(30,31)13-12-23-36-35-22-11-10-21-26(37(22)23)34-25(18-4-2-1-3-5-18)24(33-21)19-6-8-20(9-7-19)27(32)14-17(15-27)16-38/h1-11,17,38H,12-16,32H2.

What are the key properties of [3-amino-3-[4-[12-phenyl-3-(3,3,3-trifluoropropyl)-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutyl]methanol?

[3-amino-3-[4-[12-phenyl-3-(3,3,3-trifluoropropyl)-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutyl]methanol has a molecular weight of 518.54 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-3-[4-[12-phenyl-3-(3,3,3-trifluoropropyl)-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl]phenyl]cyclobutyl]methanol is sourced from PubChem (CID 44555653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).