1-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone

C21H21F3N4O2 — CID 1469702

IUPAC1-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone
SMILESCOc1cccc(C(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c1
InChIInChI=1S/C21H21F3N4O2/c1-30-17-4-2-3-14(11-17)20(29)13-27-9-7-16(8-10-27)28-19-6-5-15(21(22,23)24)12-18(19)25-26-28/h2-6,11-12,16H,7-10,13H2,1H3
InChIKeyFMPJIKJCZBRQCM-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.98
Rot. Bonds5

About 1-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone

1-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 1469702) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone
PubChem CID1469702
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name1-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone
SMILESCOc1cccc(C(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c1
InChIInChI=1S/C21H21F3N4O2/c1-30-17-4-2-3-14(11-17)20(29)13-27-9-7-16(8-10-27)28-19-6-5-15(21(22,23)24)12-18(19)25-26-28/h2-6,11-12,16H,7-10,13H2,1H3
InChIKeyFMPJIKJCZBRQCM-UHFFFAOYSA-N
XLogP3.98
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone (CID 1469702) is 1-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone is COc1cccc(C(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is FMPJIKJCZBRQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-30-17-4-2-3-14(11-17)20(29)13-27-9-7-16(8-10-27)28-19-6-5-15(21(22,23)24)12-18(19)25-26-28/h2-6,11-12,16H,7-10,13H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone?
1-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 418.42 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 1469702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).