benzotriazol-1-yl 3-(1-butylpiperidin-4-yl)oxy-2,5-difluorobenzoate

C22H24F2N4O3 — CID 151673139

IUPACbenzotriazol-1-yl 3-(1-butylpiperidin-4-yl)oxy-2,5-difluorobenzoate
SMILESCCCCN1CCC(Oc2cc(F)cc(C(=O)On3nnc4ccccc43)c2F)CC1
InChIInChI=1S/C22H24F2N4O3/c1-2-3-10-27-11-8-16(9-12-27)30-20-14-15(23)13-17(21(20)24)22(29)31-28-19-7-5-4-6-18(19)25-26-28/h4-7,13-14,16H,2-3,8-12H2,1H3
InChIKeyQYZBAAQTTVMNJU-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.62
Rot. Bonds7

About benzotriazol-1-yl 3-(1-butylpiperidin-4-yl)oxy-2,5-difluorobenzoate

benzotriazol-1-yl 3-(1-butylpiperidin-4-yl)oxy-2,5-difluorobenzoate (PubChem CID 151673139) has the molecular formula C22H24F2N4O3 and a molecular weight of 430.46 g/mol. Its IUPAC name is benzotriazol-1-yl 3-(1-butylpiperidin-4-yl)oxy-2,5-difluorobenzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 3-(1-butylpiperidin-4-yl)oxy-2,5-difluorobenzoate
PubChem CID151673139
Molecular FormulaC22H24F2N4O3
Molecular Weight430.46 g/mol
Exact Mass430.18
IUPAC Namebenzotriazol-1-yl 3-(1-butylpiperidin-4-yl)oxy-2,5-difluorobenzoate
SMILESCCCCN1CCC(Oc2cc(F)cc(C(=O)On3nnc4ccccc43)c2F)CC1
InChIInChI=1S/C22H24F2N4O3/c1-2-3-10-27-11-8-16(9-12-27)30-20-14-15(23)13-17(21(20)24)22(29)31-28-19-7-5-4-6-18(19)25-26-28/h4-7,13-14,16H,2-3,8-12H2,1H3
InChIKeyQYZBAAQTTVMNJU-UHFFFAOYSA-N
XLogP3.62
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 3-(1-butylpiperidin-4-yl)oxy-2,5-difluorobenzoate?
The IUPAC name of benzotriazol-1-yl 3-(1-butylpiperidin-4-yl)oxy-2,5-difluorobenzoate (CID 151673139) is benzotriazol-1-yl 3-(1-butylpiperidin-4-yl)oxy-2,5-difluorobenzoate.
What is the SMILES notation for benzotriazol-1-yl 3-(1-butylpiperidin-4-yl)oxy-2,5-difluorobenzoate?
The canonical SMILES for benzotriazol-1-yl 3-(1-butylpiperidin-4-yl)oxy-2,5-difluorobenzoate is CCCCN1CCC(Oc2cc(F)cc(C(=O)On3nnc4ccccc43)c2F)CC1.
What is the InChIKey of benzotriazol-1-yl 3-(1-butylpiperidin-4-yl)oxy-2,5-difluorobenzoate?
The InChIKey is QYZBAAQTTVMNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3/c1-2-3-10-27-11-8-16(9-12-27)30-20-14-15(23)13-17(21(20)24)22(29)31-28-19-7-5-4-6-18(19)25-26-28/h4-7,13-14,16H,2-3,8-12H2,1H3.
What are the key properties of benzotriazol-1-yl 3-(1-butylpiperidin-4-yl)oxy-2,5-difluorobenzoate?
benzotriazol-1-yl 3-(1-butylpiperidin-4-yl)oxy-2,5-difluorobenzoate has a molecular weight of 430.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 3-(1-butylpiperidin-4-yl)oxy-2,5-difluorobenzoate is sourced from PubChem (CID 151673139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).