[2-fluoro-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

C24H27F4N5O4 — CID 72714661

IUPAC[2-fluoro-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)cc1F)N1CCC2(CC1)CN(C(=O)C1CCc3n[nH]nc3C1)C2
InChIInChI=1S/C24H27F4N5O4/c25-18-10-17(37-14-24(26,27)28)3-1-16(18)11-36-22(35)32-7-5-23(6-8-32)12-33(13-23)21(34)15-2-4-19-20(9-15)30-31-29-19/h1,3,10,15H,2,4-9,11-14H2,(H,29,30,31)
InChIKeyHFJGRHYPTCNSKW-UHFFFAOYSA-N
MW525.50 g/mol
LogP3.25
Rot. Bonds5

About [2-fluoro-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

[2-fluoro-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 72714661) has the molecular formula C24H27F4N5O4 and a molecular weight of 525.50 g/mol. Its IUPAC name is [2-fluoro-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[2-fluoro-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 CID72714661
Molecular FormulaC24H27F4N5O4
Molecular Weight525.50 g/mol
Exact Mass525.20
IUPAC Name[2-fluoro-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)cc1F)N1CCC2(CC1)CN(C(=O)C1CCc3n[nH]nc3C1)C2
InChIInChI=1S/C24H27F4N5O4/c25-18-10-17(37-14-24(26,27)28)3-1-16(18)11-36-22(35)32-7-5-23(6-8-32)12-33(13-23)21(34)15-2-4-19-20(9-15)30-31-29-19/h1,3,10,15H,2,4-9,11-14H2,(H,29,30,31)
InChIKeyHFJGRHYPTCNSKW-UHFFFAOYSA-N
XLogP3.25
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-fluoro-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 [2-fluoro-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 [2-fluoro-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 72714661) is [2-fluoro-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 [2-fluoro-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 [2-fluoro-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)cc1F)N1CCC2(CC1)CN(C(=O)C1CCc3n[nH]nc3C1)C2.
What is the InChIKey of [2-fluoro-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 HFJGRHYPTCNSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N5O4/c25-18-10-17(37-14-24(26,27)28)3-1-16(18)11-36-22(35)32-7-5-23(6-8-32)12-33(13-23)21(34)15-2-4-19-20(9-15)30-31-29-19/h1,3,10,15H,2,4-9,11-14H2,(H,29,30,31).
What are the key properties of [2-fluoro-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?
[2-fluoro-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 525.50 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-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 72714661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).