(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate

C26H31F3N4O4 — CID 58911445

IUPAC(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate
SMILESCOc1ccc(CCC(=O)OC2CC(C)(C)N(O)C(C)(C)C2)cc1-n1nc2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C26H31F3N4O4/c1-24(2)14-18(15-25(3,4)33(24)35)37-23(34)11-7-16-6-10-22(36-5)21(12-16)32-30-19-9-8-17(26(27,28)29)13-20(19)31-32/h6,8-10,12-13,18,35H,7,11,14-15H2,1-5H3
InChIKeyAXLQCZAIYRDYQY-UHFFFAOYSA-N
MW520.55 g/mol
LogP5.33
Rot. Bonds6

About (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate

(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate (PubChem CID 58911445) has the molecular formula C26H31F3N4O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate.

Molecular Properties

Compound Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate
PubChem CID58911445
Molecular FormulaC26H31F3N4O4
Molecular Weight520.55 g/mol
Exact Mass520.23
IUPAC Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate
SMILESCOc1ccc(CCC(=O)OC2CC(C)(C)N(O)C(C)(C)C2)cc1-n1nc2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C26H31F3N4O4/c1-24(2)14-18(15-25(3,4)33(24)35)37-23(34)11-7-16-6-10-22(36-5)21(12-16)32-30-19-9-8-17(26(27,28)29)13-20(19)31-32/h6,8-10,12-13,18,35H,7,11,14-15H2,1-5H3
InChIKeyAXLQCZAIYRDYQY-UHFFFAOYSA-N
XLogP5.33
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate?
The IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate (CID 58911445) is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate.
What is the SMILES notation for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate?
The canonical SMILES for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate is COc1ccc(CCC(=O)OC2CC(C)(C)N(O)C(C)(C)C2)cc1-n1nc2ccc(C(F)(F)F)cc2n1.
What is the InChIKey of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate?
The InChIKey is AXLQCZAIYRDYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O4/c1-24(2)14-18(15-25(3,4)33(24)35)37-23(34)11-7-16-6-10-22(36-5)21(12-16)32-30-19-9-8-17(26(27,28)29)13-20(19)31-32/h6,8-10,12-13,18,35H,7,11,14-15H2,1-5H3.
What are the key properties of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate?
(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate has a molecular weight of 520.55 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate is sourced from PubChem (CID 58911445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).