(2-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone

C21H21F3N4O2 — CID 1469601

IUPAC(2-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C21H21F3N4O2/c1-2-30-19-6-4-3-5-16(19)20(29)27-11-9-15(10-12-27)28-18-8-7-14(21(22,23)24)13-17(18)25-26-28/h3-8,13,15H,2,9-12H2,1H3
InChIKeyXBNHIEYGKYZDEG-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.33
Rot. Bonds4

About (2-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone

(2-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone (PubChem CID 1469601) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
PubChem CID1469601
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name(2-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C21H21F3N4O2/c1-2-30-19-6-4-3-5-16(19)20(29)27-11-9-15(10-12-27)28-18-8-7-14(21(22,23)24)13-17(18)25-26-28/h3-8,13,15H,2,9-12H2,1H3
InChIKeyXBNHIEYGKYZDEG-UHFFFAOYSA-N
XLogP4.33
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone (CID 1469601) is (2-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone is CCOc1ccccc1C(=O)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of (2-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is XBNHIEYGKYZDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-2-30-19-6-4-3-5-16(19)20(29)27-11-9-15(10-12-27)28-18-8-7-14(21(22,23)24)13-17(18)25-26-28/h3-8,13,15H,2,9-12H2,1H3.
What are the key properties of (2-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
(2-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 418.42 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 1469601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).