1-[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazonan-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one

C24H28F3N5O2 — CID 123320379

IUPAC1-[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazonan-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)(F)F)cc1)N1CCCCN(Cc2ccc3n[nH]nc3c2)CCC1
InChIInChI=1S/C24H28F3N5O2/c25-24(26,27)34-20-8-4-18(5-9-20)7-11-23(33)32-14-2-1-12-31(13-3-15-32)17-19-6-10-21-22(16-19)29-30-28-21/h4-6,8-10,16H,1-3,7,11-15,17H2,(H,28,29,30)
InChIKeyIKLGLPFSDSRYCU-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.30
Rot. Bonds6

About 1-[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazonan-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one

1-[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazonan-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 123320379) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 1-[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazonan-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazonan-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID123320379
Molecular FormulaC24H28F3N5O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Name1-[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazonan-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)(F)F)cc1)N1CCCCN(Cc2ccc3n[nH]nc3c2)CCC1
InChIInChI=1S/C24H28F3N5O2/c25-24(26,27)34-20-8-4-18(5-9-20)7-11-23(33)32-14-2-1-12-31(13-3-15-32)17-19-6-10-21-22(16-19)29-30-28-21/h4-6,8-10,16H,1-3,7,11-15,17H2,(H,28,29,30)
InChIKeyIKLGLPFSDSRYCU-UHFFFAOYSA-N
XLogP4.30
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazonan-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazonan-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one (CID 123320379) is 1-[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazonan-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazonan-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazonan-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one is O=C(CCc1ccc(OC(F)(F)F)cc1)N1CCCCN(Cc2ccc3n[nH]nc3c2)CCC1.
What is the InChIKey of 1-[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazonan-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is IKLGLPFSDSRYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c25-24(26,27)34-20-8-4-18(5-9-20)7-11-23(33)32-14-2-1-12-31(13-3-15-32)17-19-6-10-21-22(16-19)29-30-28-21/h4-6,8-10,16H,1-3,7,11-15,17H2,(H,28,29,30).
What are the key properties of 1-[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazonan-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
1-[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazonan-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 475.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2H-benzotriazol-5-ylmethyl)-1,5-diazonan-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 123320379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).