1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone

C19H23FN4O2 — CID 87052166

IUPAC1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCCCC1c1nncn1CC1CC1
InChIInChI=1S/C19H23FN4O2/c20-15-6-8-16(9-7-15)26-12-18(25)24-10-2-1-3-17(24)19-22-21-13-23(19)11-14-4-5-14/h6-9,13-14,17H,1-5,10-12H2
InChIKeyUNHQEZZDNJSWLI-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.96
Rot. Bonds6

About 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone

1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 87052166) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID87052166
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCCCC1c1nncn1CC1CC1
InChIInChI=1S/C19H23FN4O2/c20-15-6-8-16(9-7-15)26-12-18(25)24-10-2-1-3-17(24)19-22-21-13-23(19)11-14-4-5-14/h6-9,13-14,17H,1-5,10-12H2
InChIKeyUNHQEZZDNJSWLI-UHFFFAOYSA-N
XLogP2.96
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone (CID 87052166) is 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone is O=C(COc1ccc(F)cc1)N1CCCCC1c1nncn1CC1CC1.
What is the InChIKey of 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is UNHQEZZDNJSWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2/c20-15-6-8-16(9-7-15)26-12-18(25)24-10-2-1-3-17(24)19-22-21-13-23(19)11-14-4-5-14/h6-9,13-14,17H,1-5,10-12H2.
What are the key properties of 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 358.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 87052166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).