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

C23H25F4N5O4 — CID 72714664

IUPAC[2-fluoro-4-(trifluoromethoxy)phenyl]methyl 7-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1F)N1CC2(CCN(C(=O)C3CCc4n[nH]nc4C3)CC2)C1
InChIInChI=1S/C23H25F4N5O4/c24-17-10-16(36-23(25,26)27)3-1-15(17)11-35-21(34)32-12-22(13-32)5-7-31(8-6-22)20(33)14-2-4-18-19(9-14)29-30-28-18/h1,3,10,14H,2,4-9,11-13H2,(H,28,29,30)
InChIKeyAZFNTAYQQKHJRM-UHFFFAOYSA-N
MW511.48 g/mol
LogP3.21
Rot. Bonds4

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

[2-fluoro-4-(trifluoromethoxy)phenyl]methyl 7-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 72714664) has the molecular formula C23H25F4N5O4 and a molecular weight of 511.48 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethoxy)phenyl]methyl 7-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Name[2-fluoro-4-(trifluoromethoxy)phenyl]methyl 7-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID72714664
Molecular FormulaC23H25F4N5O4
Molecular Weight511.48 g/mol
Exact Mass511.18
IUPAC Name[2-fluoro-4-(trifluoromethoxy)phenyl]methyl 7-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1F)N1CC2(CCN(C(=O)C3CCc4n[nH]nc4C3)CC2)C1
InChIInChI=1S/C23H25F4N5O4/c24-17-10-16(36-23(25,26)27)3-1-15(17)11-35-21(34)32-12-22(13-32)5-7-31(8-6-22)20(33)14-2-4-18-19(9-14)29-30-28-18/h1,3,10,14H,2,4-9,11-13H2,(H,28,29,30)
InChIKeyAZFNTAYQQKHJRM-UHFFFAOYSA-N
XLogP3.21
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(trifluoromethoxy)phenyl]methyl 7-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of [2-fluoro-4-(trifluoromethoxy)phenyl]methyl 7-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 72714664) is [2-fluoro-4-(trifluoromethoxy)phenyl]methyl 7-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for [2-fluoro-4-(trifluoromethoxy)phenyl]methyl 7-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for [2-fluoro-4-(trifluoromethoxy)phenyl]methyl 7-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is O=C(OCc1ccc(OC(F)(F)F)cc1F)N1CC2(CCN(C(=O)C3CCc4n[nH]nc4C3)CC2)C1.
What is the InChIKey of [2-fluoro-4-(trifluoromethoxy)phenyl]methyl 7-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is AZFNTAYQQKHJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N5O4/c24-17-10-16(36-23(25,26)27)3-1-15(17)11-35-21(34)32-12-22(13-32)5-7-31(8-6-22)20(33)14-2-4-18-19(9-14)29-30-28-18/h1,3,10,14H,2,4-9,11-13H2,(H,28,29,30).
What are the key properties of [2-fluoro-4-(trifluoromethoxy)phenyl]methyl 7-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
[2-fluoro-4-(trifluoromethoxy)phenyl]methyl 7-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 511.48 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(trifluoromethoxy)phenyl]methyl 7-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 72714664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).