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

C21H21F3N4O2 — CID 1469605

IUPAC(4-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1
InChIInChI=1S/C21H21F3N4O2/c1-2-30-17-6-3-14(4-7-17)20(29)27-11-9-16(10-12-27)28-19-8-5-15(21(22,23)24)13-18(19)25-26-28/h3-8,13,16H,2,9-12H2,1H3
InChIKeyHXABNOHWKRTOSJ-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.33
Rot. Bonds4

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

(4-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone (PubChem CID 1469605) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is (4-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
PubChem CID1469605
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name(4-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1
InChIInChI=1S/C21H21F3N4O2/c1-2-30-17-6-3-14(4-7-17)20(29)27-11-9-16(10-12-27)28-19-8-5-15(21(22,23)24)13-18(19)25-26-28/h3-8,13,16H,2,9-12H2,1H3
InChIKeyHXABNOHWKRTOSJ-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 (4-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone (CID 1469605) is (4-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone is CCOc1ccc(C(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1.
What is the InChIKey of (4-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is HXABNOHWKRTOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-2-30-17-6-3-14(4-7-17)20(29)27-11-9-16(10-12-27)28-19-8-5-15(21(22,23)24)13-18(19)25-26-28/h3-8,13,16H,2,9-12H2,1H3.
What are the key properties of (4-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
(4-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 (4-ethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 1469605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).