1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one

C24H24F3N5O3 — CID 72714468

IUPAC1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)CN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C24H24F3N5O3/c25-24(26,27)35-18-5-1-16(2-6-18)3-8-21(33)31-11-9-23(10-12-31)14-32(15-23)22(34)17-4-7-19-20(13-17)29-30-28-19/h1-2,4-7,13H,3,8-12,14-15H2,(H,28,29,30)
InChIKeyGTOOLRZGLJZZBK-UHFFFAOYSA-N
MW487.48 g/mol
LogP3.55
Rot. Bonds5

About 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one

1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 72714468) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID72714468
Molecular FormulaC24H24F3N5O3
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC Name1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)CN(C(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C24H24F3N5O3/c25-24(26,27)35-18-5-1-16(2-6-18)3-8-21(33)31-11-9-23(10-12-31)14-32(15-23)22(34)17-4-7-19-20(13-17)29-30-28-19/h1-2,4-7,13H,3,8-12,14-15H2,(H,28,29,30)
InChIKeyGTOOLRZGLJZZBK-UHFFFAOYSA-N
XLogP3.55
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one (CID 72714468) is 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one is O=C(CCc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)CN(C(=O)c1ccc3n[nH]nc3c1)C2.
What is the InChIKey of 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is GTOOLRZGLJZZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3/c25-24(26,27)35-18-5-1-16(2-6-18)3-8-21(33)31-11-9-23(10-12-31)14-32(15-23)22(34)17-4-7-19-20(13-17)29-30-28-19/h1-2,4-7,13H,3,8-12,14-15H2,(H,28,29,30).
What are the key properties of 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 487.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 72714468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).