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

C30H41F3N4O2 — CID 133073391

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

1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (PubChem CID 133073391) has the molecular formula C30H41F3N4O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
• PubChem CID: 133073391
• Molecular Formula: C30H41F3N4O2
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.32
• IUPAC Name: 1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
• SMILES: Cc1cc(C(F)(F)F)nn1CCC(=O)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1
• InChI: InChI=1S/C30H41F3N4O2/c1-23-20-27(30(31,32)33)34-37(23)15-11-28(38)36-16-13-29(14-17-36)12-5-4-7-25-6-2-3-8-26(25)39-19-18-35(22-29)21-24-9-10-24/h2-3,6,8,20,24H,4-5,7,9-19,21-22H2,1H3
• InChIKey: IMLXJKOMWLUGAR-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (CID 133073391) is 1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

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

The canonical SMILES for 1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is Cc1cc(C(F)(F)F)nn1CCC(=O)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1.

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

The InChIKey is IMLXJKOMWLUGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N4O2/c1-23-20-27(30(31,32)33)34-37(23)15-11-28(38)36-16-13-29(14-17-36)12-5-4-7-25-6-2-3-8-26(25)39-19-18-35(22-29)21-24-9-10-24/h2-3,6,8,20,24H,4-5,7,9-19,21-22H2,1H3.

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

1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one has a molecular weight of 546.68 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 133073391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).