[4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

C24H28F3N5O4 — CID 72714662

IUPAC[4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OCc1ccc(OCC(F)(F)F)cc1)N1CCC2(CC1)CN(C(=O)C1CCc3n[nH]nc3C1)C2
InChIInChI=1S/C24H28F3N5O4/c25-24(26,27)15-36-18-4-1-16(2-5-18)12-35-22(34)31-9-7-23(8-10-31)13-32(14-23)21(33)17-3-6-19-20(11-17)29-30-28-19/h1-2,4-5,17H,3,6-15H2,(H,28,29,30)
InChIKeyHEOYFXQAYIVIKM-UHFFFAOYSA-N
MW507.51 g/mol
LogP3.11
Rot. Bonds5

About [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

[4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 72714662) has the molecular formula C24H28F3N5O4 and a molecular weight of 507.51 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID72714662
Molecular FormulaC24H28F3N5O4
Molecular Weight507.51 g/mol
Exact Mass507.21
IUPAC Name[4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OCc1ccc(OCC(F)(F)F)cc1)N1CCC2(CC1)CN(C(=O)C1CCc3n[nH]nc3C1)C2
InChIInChI=1S/C24H28F3N5O4/c25-24(26,27)15-36-18-4-1-16(2-5-18)12-35-22(34)31-9-7-23(8-10-31)13-32(14-23)21(33)17-3-6-19-20(11-17)29-30-28-19/h1-2,4-5,17H,3,6-15H2,(H,28,29,30)
InChIKeyHEOYFXQAYIVIKM-UHFFFAOYSA-N
XLogP3.11
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 72714662) is [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is O=C(OCc1ccc(OCC(F)(F)F)cc1)N1CCC2(CC1)CN(C(=O)C1CCc3n[nH]nc3C1)C2.
What is the InChIKey of [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is HEOYFXQAYIVIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O4/c25-24(26,27)15-36-18-4-1-16(2-5-18)12-35-22(34)31-9-7-23(8-10-31)13-32(14-23)21(33)17-3-6-19-20(11-17)29-30-28-19/h1-2,4-5,17H,3,6-15H2,(H,28,29,30).
What are the key properties of [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
[4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 507.51 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 72714662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).