8-[[1-[4-ethynyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane

C22H27F3N6 — CID 88579690

IUPAC8-[[1-[4-ethynyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane
SMILESC#Cc1ccc(-n2nnnc2CN2CCC3(CC2)CCN(C(C)C)C3)cc1C(F)(F)F
InChIInChI=1S/C22H27F3N6/c1-4-17-5-6-18(13-19(17)22(23,24)25)31-20(26-27-28-31)14-29-10-7-21(8-11-29)9-12-30(15-21)16(2)3/h1,5-6,13,16H,7-12,14-15H2,2-3H3
InChIKeyJPYKYQGFPWKSQC-UHFFFAOYSA-N
MW432.49 g/mol
LogP3.36
Rot. Bonds4

About 8-[[1-[4-ethynyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane

8-[[1-[4-ethynyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane (PubChem CID 88579690) has the molecular formula C22H27F3N6 and a molecular weight of 432.49 g/mol. Its IUPAC name is 8-[[1-[4-ethynyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name8-[[1-[4-ethynyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane
PubChem CID88579690
Molecular FormulaC22H27F3N6
Molecular Weight432.49 g/mol
Exact Mass432.22
IUPAC Name8-[[1-[4-ethynyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane
SMILESC#Cc1ccc(-n2nnnc2CN2CCC3(CC2)CCN(C(C)C)C3)cc1C(F)(F)F
InChIInChI=1S/C22H27F3N6/c1-4-17-5-6-18(13-19(17)22(23,24)25)31-20(26-27-28-31)14-29-10-7-21(8-11-29)9-12-30(15-21)16(2)3/h1,5-6,13,16H,7-12,14-15H2,2-3H3
InChIKeyJPYKYQGFPWKSQC-UHFFFAOYSA-N
XLogP3.36
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[[1-[4-ethynyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane?
The IUPAC name of 8-[[1-[4-ethynyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane (CID 88579690) is 8-[[1-[4-ethynyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 8-[[1-[4-ethynyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 8-[[1-[4-ethynyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane is C#Cc1ccc(-n2nnnc2CN2CCC3(CC2)CCN(C(C)C)C3)cc1C(F)(F)F.
What is the InChIKey of 8-[[1-[4-ethynyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane?
The InChIKey is JPYKYQGFPWKSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6/c1-4-17-5-6-18(13-19(17)22(23,24)25)31-20(26-27-28-31)14-29-10-7-21(8-11-29)9-12-30(15-21)16(2)3/h1,5-6,13,16H,7-12,14-15H2,2-3H3.
What are the key properties of 8-[[1-[4-ethynyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane?
8-[[1-[4-ethynyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane has a molecular weight of 432.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-[4-ethynyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 88579690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).