N-[3-(difluoromethyl)-5-fluorophenyl]formamide;2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)-1-morpholin-4-ylethanone

C23H32F3N3O3 — CID 169216063

IUPACN-[3-(difluoromethyl)-5-fluorophenyl]formamide;2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)-1-morpholin-4-ylethanone
SMILESCC1CCC2(CC1)CN(CC(=O)N1CCOCC1)C2.O=CNc1cc(F)cc(C(F)F)c1
InChIInChI=1S/C15H26N2O2.C8H6F3NO/c1-13-2-4-15(5-3-13)11-16(12-15)10-14(18)17-6-8-19-9-7-17;9-6-1-5(8(10)11)2-7(3-6)12-4-13/h13H,2-12H2,1H3;1-4,8H,(H,12,13)
InChIKeyQAOJMNCIJVYKGX-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.69
Rot. Bonds5

About N-[3-(difluoromethyl)-5-fluorophenyl]formamide;2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)-1-morpholin-4-ylethanone

N-[3-(difluoromethyl)-5-fluorophenyl]formamide;2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)-1-morpholin-4-ylethanone (PubChem CID 169216063) has the molecular formula C23H32F3N3O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-5-fluorophenyl]formamide;2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)-1-morpholin-4-ylethanone.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-5-fluorophenyl]formamide;2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)-1-morpholin-4-ylethanone
PubChem CID169216063
Molecular FormulaC23H32F3N3O3
Molecular Weight455.52 g/mol
Exact Mass455.24
IUPAC NameN-[3-(difluoromethyl)-5-fluorophenyl]formamide;2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)-1-morpholin-4-ylethanone
SMILESCC1CCC2(CC1)CN(CC(=O)N1CCOCC1)C2.O=CNc1cc(F)cc(C(F)F)c1
InChIInChI=1S/C15H26N2O2.C8H6F3NO/c1-13-2-4-15(5-3-13)11-16(12-15)10-14(18)17-6-8-19-9-7-17;9-6-1-5(8(10)11)2-7(3-6)12-4-13/h13H,2-12H2,1H3;1-4,8H,(H,12,13)
InChIKeyQAOJMNCIJVYKGX-UHFFFAOYSA-N
XLogP3.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-5-fluorophenyl]formamide;2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)-1-morpholin-4-ylethanone?
The IUPAC name of N-[3-(difluoromethyl)-5-fluorophenyl]formamide;2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)-1-morpholin-4-ylethanone (CID 169216063) is N-[3-(difluoromethyl)-5-fluorophenyl]formamide;2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)-1-morpholin-4-ylethanone.
What is the SMILES notation for N-[3-(difluoromethyl)-5-fluorophenyl]formamide;2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)-1-morpholin-4-ylethanone?
The canonical SMILES for N-[3-(difluoromethyl)-5-fluorophenyl]formamide;2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)-1-morpholin-4-ylethanone is CC1CCC2(CC1)CN(CC(=O)N1CCOCC1)C2.O=CNc1cc(F)cc(C(F)F)c1.
What is the InChIKey of N-[3-(difluoromethyl)-5-fluorophenyl]formamide;2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)-1-morpholin-4-ylethanone?
The InChIKey is QAOJMNCIJVYKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2.C8H6F3NO/c1-13-2-4-15(5-3-13)11-16(12-15)10-14(18)17-6-8-19-9-7-17;9-6-1-5(8(10)11)2-7(3-6)12-4-13/h13H,2-12H2,1H3;1-4,8H,(H,12,13).
What are the key properties of N-[3-(difluoromethyl)-5-fluorophenyl]formamide;2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)-1-morpholin-4-ylethanone?
N-[3-(difluoromethyl)-5-fluorophenyl]formamide;2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)-1-morpholin-4-ylethanone has a molecular weight of 455.52 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-5-fluorophenyl]formamide;2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)-1-morpholin-4-ylethanone is sourced from PubChem (CID 169216063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).