3-amino-1-cyclopropyl-3-[4-[11-phenyl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol

C29H24F3N5O — CID 58034419

About 3-amino-1-cyclopropyl-3-[4-[11-phenyl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol

3-amino-1-cyclopropyl-3-[4-[11-phenyl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol (PubChem CID 58034419) has the molecular formula C29H24F3N5O and a molecular weight of 515.54 g/mol. Its IUPAC name is 3-amino-1-cyclopropyl-3-[4-[11-phenyl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-amino-1-cyclopropyl-3-[4-[11-phenyl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol
• PubChem CID: 58034419
• Molecular Formula: C29H24F3N5O
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.19
• IUPAC Name: 3-amino-1-cyclopropyl-3-[4-[11-phenyl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol
• SMILES: NC1(c2ccc(-c3nc4c(cnc5cc(C(F)(F)F)nn54)cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1
• InChI: InChI=1S/C29H24F3N5O/c30-29(31,32)23-13-24-34-14-19-12-22(17-4-2-1-3-5-17)25(35-26(19)37(24)36-23)18-6-8-20(9-7-18)27(33)15-28(38,16-27)21-10-11-21/h1-9,12-14,21,38H,10-11,15-16,33H2
• InChIKey: PHPUGVRTJMPICW-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 89.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-cyclopropyl-3-[4-[11-phenyl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol?

The IUPAC name of 3-amino-1-cyclopropyl-3-[4-[11-phenyl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol (CID 58034419) is 3-amino-1-cyclopropyl-3-[4-[11-phenyl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol.

What is the SMILES notation for 3-amino-1-cyclopropyl-3-[4-[11-phenyl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol?

The canonical SMILES for 3-amino-1-cyclopropyl-3-[4-[11-phenyl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol is NC1(c2ccc(-c3nc4c(cnc5cc(C(F)(F)F)nn54)cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1.

What is the InChIKey of 3-amino-1-cyclopropyl-3-[4-[11-phenyl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol?

The InChIKey is PHPUGVRTJMPICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O/c30-29(31,32)23-13-24-34-14-19-12-22(17-4-2-1-3-5-17)25(35-26(19)37(24)36-23)18-6-8-20(9-7-18)27(33)15-28(38,16-27)21-10-11-21/h1-9,12-14,21,38H,10-11,15-16,33H2.

What are the key properties of 3-amino-1-cyclopropyl-3-[4-[11-phenyl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol?

3-amino-1-cyclopropyl-3-[4-[11-phenyl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol has a molecular weight of 515.54 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-cyclopropyl-3-[4-[11-phenyl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutan-1-ol is sourced from PubChem (CID 58034419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).