3-(1-tert-butyltetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one

C21H26F3N5O2 — CID 91909031

IUPAC3-(1-tert-butyltetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCC(C)(C)n1nnnc1C1CC2(CCOCC2)C(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N5O2/c1-19(2,3)29-17(25-26-27-29)16-12-20(8-10-31-11-9-20)18(30)28(16)13-14-4-6-15(7-5-14)21(22,23)24/h4-7,16H,8-13H2,1-3H3
InChIKeySWEHLUWNKCDYNI-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.72
Rot. Bonds3

About 3-(1-tert-butyltetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one

3-(1-tert-butyltetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one (PubChem CID 91909031) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 3-(1-tert-butyltetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-(1-tert-butyltetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
PubChem CID91909031
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name3-(1-tert-butyltetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
SMILESCC(C)(C)n1nnnc1C1CC2(CCOCC2)C(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N5O2/c1-19(2,3)29-17(25-26-27-29)16-12-20(8-10-31-11-9-20)18(30)28(16)13-14-4-6-15(7-5-14)21(22,23)24/h4-7,16H,8-13H2,1-3H3
InChIKeySWEHLUWNKCDYNI-UHFFFAOYSA-N
XLogP3.72
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(1-tert-butyltetrazol-5-yl)-2-[(3-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-1-one
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3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 63602482
1-[dichloro-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]tetrazole
CID 87323366
5-(hydroxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-3-one
CID 115102815
(3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165419643
4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid
CID 62906139
3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 27247656
2-[4-(morpholin-4-ylmethyl)phenyl]propan-2-amine
CID 82026958
benzyl-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]-ethylazanium
CID 7436576
7-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
CID 64881828
N-[(4-hydroxyoxan-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 111486161
(3R,4S)-1-benzyl-3-fluoro-4-phenyl-3-[4-(trifluoromethyl)phenyl]azetidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyltetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-(1-tert-butyltetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one (CID 91909031) is 3-(1-tert-butyltetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-(1-tert-butyltetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-(1-tert-butyltetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one is CC(C)(C)n1nnnc1C1CC2(CCOCC2)C(=O)N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(1-tert-butyltetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
The InChIKey is SWEHLUWNKCDYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-19(2,3)29-17(25-26-27-29)16-12-20(8-10-31-11-9-20)18(30)28(16)13-14-4-6-15(7-5-14)21(22,23)24/h4-7,16H,8-13H2,1-3H3.
What are the key properties of 3-(1-tert-butyltetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one?
3-(1-tert-butyltetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one has a molecular weight of 437.47 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyltetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 91909031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).