3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one

C32H40F3N5O2 — CID 110066701

About 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one

3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one (PubChem CID 110066701) has the molecular formula C32H40F3N5O2 and a molecular weight of 583.70 g/mol. Its IUPAC name is 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
• PubChem CID: 110066701
• Molecular Formula: C32H40F3N5O2
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.31
• IUPAC Name: 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
• SMILES: Cc1cc(C(F)(F)F)nn1CCC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1
• InChI: InChI=1S/C32H40F3N5O2/c1-25-21-29(32(33,34)35)37-40(25)16-11-30(41)39-17-13-31(14-18-39)12-5-4-9-27-8-2-3-10-28(27)42-20-19-38(24-31)23-26-7-6-15-36-22-26/h2-3,6-8,10,15,21-22H,4-5,9,11-14,16-20,23-24H2,1H3
• InChIKey: SHLAYUMVTDCDKC-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

The IUPAC name of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one (CID 110066701) is 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one.

What is the SMILES notation for 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

The canonical SMILES for 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one is Cc1cc(C(F)(F)F)nn1CCC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1.

What is the InChIKey of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

The InChIKey is SHLAYUMVTDCDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N5O2/c1-25-21-29(32(33,34)35)37-40(25)16-11-30(41)39-17-13-31(14-18-39)12-5-4-9-27-8-2-3-10-28(27)42-20-19-38(24-31)23-26-7-6-15-36-22-26/h2-3,6-8,10,15,21-22H,4-5,9,11-14,16-20,23-24H2,1H3.

What are the key properties of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one has a molecular weight of 583.70 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one is sourced from PubChem (CID 110066701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).