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

C24H28F3N5O4 — CID 90026584

IUPAC[2-methyl-4-(trifluoromethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCc1cc(OC(F)(F)F)ccc1COC(=O)N1CCC2(CC1)CN(C(=O)C1CCc3n[nH]nc3C1)C2
InChIInChI=1S/C24H28F3N5O4/c1-15-10-18(36-24(25,26)27)4-2-17(15)12-35-22(34)31-8-6-23(7-9-31)13-32(14-23)21(33)16-3-5-19-20(11-16)29-30-28-19/h2,4,10,16H,3,5-9,11-14H2,1H3,(H,28,29,30)
InChIKeyLRBMHEFLWCPAKK-UHFFFAOYSA-N
MW507.51 g/mol
LogP3.38
Rot. Bonds4

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

[2-methyl-4-(trifluoromethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 90026584) has the molecular formula C24H28F3N5O4 and a molecular weight of 507.51 g/mol. Its IUPAC name is [2-methyl-4-(trifluoromethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[2-methyl-4-(trifluoromethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID90026584
Molecular FormulaC24H28F3N5O4
Molecular Weight507.51 g/mol
Exact Mass507.21
IUPAC Name[2-methyl-4-(trifluoromethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCc1cc(OC(F)(F)F)ccc1COC(=O)N1CCC2(CC1)CN(C(=O)C1CCc3n[nH]nc3C1)C2
InChIInChI=1S/C24H28F3N5O4/c1-15-10-18(36-24(25,26)27)4-2-17(15)12-35-22(34)31-8-6-23(7-9-31)13-32(14-23)21(33)16-3-5-19-20(11-16)29-30-28-19/h2,4,10,16H,3,5-9,11-14H2,1H3,(H,28,29,30)
InChIKeyLRBMHEFLWCPAKK-UHFFFAOYSA-N
XLogP3.38
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-methyl-4-(trifluoromethoxy)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 [2-methyl-4-(trifluoromethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [2-methyl-4-(trifluoromethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 90026584) is [2-methyl-4-(trifluoromethoxy)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 [2-methyl-4-(trifluoromethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [2-methyl-4-(trifluoromethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is Cc1cc(OC(F)(F)F)ccc1COC(=O)N1CCC2(CC1)CN(C(=O)C1CCc3n[nH]nc3C1)C2.
What is the InChIKey of [2-methyl-4-(trifluoromethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is LRBMHEFLWCPAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O4/c1-15-10-18(36-24(25,26)27)4-2-17(15)12-35-22(34)31-8-6-23(7-9-31)13-32(14-23)21(33)16-3-5-19-20(11-16)29-30-28-19/h2,4,10,16H,3,5-9,11-14H2,1H3,(H,28,29,30).
What are the key properties of [2-methyl-4-(trifluoromethoxy)phenyl]methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
[2-methyl-4-(trifluoromethoxy)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 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(trifluoromethoxy)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 90026584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).