4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,2'-cyclobutane]-1'-one

C27H26F4N4O3 — CID 177182799

About 4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,2'-cyclobutane]-1'-one

4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,2'-cyclobutane]-1'-one (PubChem CID 177182799) has the molecular formula C27H26F4N4O3 and a molecular weight of 530.52 g/mol. Its IUPAC name is 4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,2'-cyclobutane]-1'-one.

Molecular Properties

• Compound Name: 4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,2'-cyclobutane]-1'-one
• PubChem CID: 177182799
• Molecular Formula: C27H26F4N4O3
• Molecular Weight: 530.52 g/mol
• Exact Mass: 530.19
• IUPAC Name: 4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,2'-cyclobutane]-1'-one
• SMILES: Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3[nH]c4c(c23)CC2(CCC2=O)CC4)CC1
• InChI: InChI=1S/C27H26F4N4O3/c28-18-13-33-24-23(17-12-26(8-4-21(26)36)7-3-20(17)34-24)22(18)14-5-9-35(10-6-14)25(37)16-2-1-15(11-19(16)32)38-27(29,30)31/h1-2,11,13-14H,3-10,12,32H2,(H,33,34)
• InChIKey: VUJVHHPJZWBJRF-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 101.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.52
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,2'-cyclobutane]-1'-one?

The IUPAC name of 4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,2'-cyclobutane]-1'-one (CID 177182799) is 4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,2'-cyclobutane]-1'-one.

What is the SMILES notation for 4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,2'-cyclobutane]-1'-one?

The canonical SMILES for 4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,2'-cyclobutane]-1'-one is Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3[nH]c4c(c23)CC2(CCC2=O)CC4)CC1.

What is the InChIKey of 4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,2'-cyclobutane]-1'-one?

The InChIKey is VUJVHHPJZWBJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O3/c28-18-13-33-24-23(17-12-26(8-4-21(26)36)7-3-20(17)34-24)22(18)14-5-9-35(10-6-14)25(37)16-2-1-15(11-19(16)32)38-27(29,30)31/h1-2,11,13-14H,3-10,12,32H2,(H,33,34).

What are the key properties of 4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,2'-cyclobutane]-1'-one?

4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,2'-cyclobutane]-1'-one has a molecular weight of 530.52 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,2'-cyclobutane]-1'-one is sourced from PubChem (CID 177182799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).