2-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid

C21H28F4N2O4 — CID 118743863

IUPAC2-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)C1CN(Cc2ccc(F)cc2)CC12CCOCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O2.C2HF3O2/c1-14(2)21-18(23)17-12-22(11-15-3-5-16(20)6-4-15)13-19(17)7-9-24-10-8-19;3-2(4,5)1(6)7/h3-6,14,17H,7-13H2,1-2H3,(H,21,23);(H,6,7)
InChIKeyHPUQFUIHIZNZCT-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.21
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid

2-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743863) has the molecular formula C21H28F4N2O4 and a molecular weight of 448.46 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743863
Molecular FormulaC21H28F4N2O4
Molecular Weight448.46 g/mol
Exact Mass448.20
IUPAC Name2-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)C1CN(Cc2ccc(F)cc2)CC12CCOCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O2.C2HF3O2/c1-14(2)21-18(23)17-12-22(11-15-3-5-16(20)6-4-15)13-19(17)7-9-24-10-8-19;3-2(4,5)1(6)7/h3-6,14,17H,7-13H2,1-2H3,(H,21,23);(H,6,7)
InChIKeyHPUQFUIHIZNZCT-UHFFFAOYSA-N
XLogP3.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N2-[(4-Fluorophenyl)methyl]-N4,N4-dimethyl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide
CID 91924909
N-cyclopropyl-N-(3-fluorobenzyl)-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide
CID 87054508
N-(4-fluorobenzyl)-4-(piperidinocarbonyl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 87054527
N-cyclohexyl-2-(4-fluorobenzoyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912658
N-cyclohexyl-2-(3-fluorobenzoyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912664
N-cyclohexyl-2-(3,4-difluorobenzoyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912665
N-cyclohexyl-2-(2,5-difluorobenzoyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912671
N-cyclohexyl-2-(2-fluorobenzoyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91924914
2-[2-(3-fluorophenyl)acetyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 118739582
2-(4-fluorobenzoyl)-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 118739785
2-N-benzyl-4-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide
CID 118741042
2-benzoyl-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 118741045

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid (CID 118743863) is 2-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)C1CN(Cc2ccc(F)cc2)CC12CCOCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HPUQFUIHIZNZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2.C2HF3O2/c1-14(2)21-18(23)17-12-22(11-15-3-5-16(20)6-4-15)13-19(17)7-9-24-10-8-19;3-2(4,5)1(6)7/h3-6,14,17H,7-13H2,1-2H3,(H,21,23);(H,6,7).
What are the key properties of 2-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?
2-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 448.46 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).