2-(5-aminotetrazol-1-yl)-N-[6-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]acetamide

C18H22F3N7O — CID 170505721

IUPAC2-(5-aminotetrazol-1-yl)-N-[6-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]acetamide
SMILESNc1nnnn1CC(=O)NC1CC12CCN(Cc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C18H22F3N7O/c19-18(20,21)13-3-1-2-12(8-13)10-27-6-4-17(5-7-27)9-14(17)23-15(29)11-28-16(22)24-25-26-28/h1-3,8,14H,4-7,9-11H2,(H,23,29)(H2,22,24,26)
InChIKeyXLYYDOHPJICSKC-UHFFFAOYSA-N
MW409.42 g/mol
LogP1.45
Rot. Bonds5

About 2-(5-aminotetrazol-1-yl)-N-[6-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]acetamide

2-(5-aminotetrazol-1-yl)-N-[6-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]acetamide (PubChem CID 170505721) has the molecular formula C18H22F3N7O and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-(5-aminotetrazol-1-yl)-N-[6-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]acetamide.

Molecular Properties

Compound Name2-(5-aminotetrazol-1-yl)-N-[6-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]acetamide
PubChem CID170505721
Molecular FormulaC18H22F3N7O
Molecular Weight409.42 g/mol
Exact Mass409.18
IUPAC Name2-(5-aminotetrazol-1-yl)-N-[6-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]acetamide
SMILESNc1nnnn1CC(=O)NC1CC12CCN(Cc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C18H22F3N7O/c19-18(20,21)13-3-1-2-12(8-13)10-27-6-4-17(5-7-27)9-14(17)23-15(29)11-28-16(22)24-25-26-28/h1-3,8,14H,4-7,9-11H2,(H,23,29)(H2,22,24,26)
InChIKeyXLYYDOHPJICSKC-UHFFFAOYSA-N
XLogP1.45
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-[2-(methylamino)-2-oxoethyl]-6-azaspiro[2.5]octan-2-yl]-3-(trifluoromethyl)benzamide
CID 163537901
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 63125005
2-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 10948807
2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid
CID 29070293
N-cyclopropyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 163345849
N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethylsulfanyl)acetamide
CID 55945248
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
2-[3,3-bis(4-fluorophenyl)-2-oxopyrrolidin-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 67357202
N-(2-methylbutan-2-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 18088722
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 34908513

Frequently Asked Questions

What is the IUPAC name of 2-(5-aminotetrazol-1-yl)-N-[6-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]acetamide?
The IUPAC name of 2-(5-aminotetrazol-1-yl)-N-[6-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]acetamide (CID 170505721) is 2-(5-aminotetrazol-1-yl)-N-[6-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]acetamide.
What is the SMILES notation for 2-(5-aminotetrazol-1-yl)-N-[6-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]acetamide?
The canonical SMILES for 2-(5-aminotetrazol-1-yl)-N-[6-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]acetamide is Nc1nnnn1CC(=O)NC1CC12CCN(Cc1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of 2-(5-aminotetrazol-1-yl)-N-[6-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]acetamide?
The InChIKey is XLYYDOHPJICSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N7O/c19-18(20,21)13-3-1-2-12(8-13)10-27-6-4-17(5-7-27)9-14(17)23-15(29)11-28-16(22)24-25-26-28/h1-3,8,14H,4-7,9-11H2,(H,23,29)(H2,22,24,26).
What are the key properties of 2-(5-aminotetrazol-1-yl)-N-[6-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]acetamide?
2-(5-aminotetrazol-1-yl)-N-[6-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]acetamide has a molecular weight of 409.42 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminotetrazol-1-yl)-N-[6-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]acetamide is sourced from PubChem (CID 170505721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).