[3-(trifluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate

C25H27F3N6O4 — CID 66600946

IUPAC[3-(trifluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESO=C(OCc1cccc(OC(F)(F)F)c1)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C25H27F3N6O4/c26-25(27,28)38-20-3-1-2-17(14-20)16-37-24(36)34-12-10-32(11-13-34)19-6-8-33(9-7-19)23(35)18-4-5-21-22(15-18)30-31-29-21/h1-5,14-15,19H,6-13,16H2,(H,29,30,31)
InChIKeySSYBSVIZKXEJAN-UHFFFAOYSA-N
MW532.52 g/mol
LogP3.42
Rot. Bonds5

About [3-(trifluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate

[3-(trifluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 66600946) has the molecular formula C25H27F3N6O4 and a molecular weight of 532.52 g/mol. Its IUPAC name is [3-(trifluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
PubChem CID66600946
Molecular FormulaC25H27F3N6O4
Molecular Weight532.52 g/mol
Exact Mass532.20
IUPAC Name[3-(trifluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESO=C(OCc1cccc(OC(F)(F)F)c1)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C25H27F3N6O4/c26-25(27,28)38-20-3-1-2-17(14-20)16-37-24(36)34-12-10-32(11-13-34)19-6-8-33(9-7-19)23(35)18-4-5-21-22(15-18)30-31-29-21/h1-5,14-15,19H,6-13,16H2,(H,29,30,31)
InChIKeySSYBSVIZKXEJAN-UHFFFAOYSA-N
XLogP3.42
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of [3-(trifluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate (CID 66600946) is [3-(trifluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for [3-(trifluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for [3-(trifluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate is O=C(OCc1cccc(OC(F)(F)F)c1)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1.
What is the InChIKey of [3-(trifluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is SSYBSVIZKXEJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O4/c26-25(27,28)38-20-3-1-2-17(14-20)16-37-24(36)34-12-10-32(11-13-34)19-6-8-33(9-7-19)23(35)18-4-5-21-22(15-18)30-31-29-21/h1-5,14-15,19H,6-13,16H2,(H,29,30,31).
What are the key properties of [3-(trifluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate?
[3-(trifluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 532.52 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethoxy)phenyl]methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66600946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).