3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-phenyl-1,2,4-triazine

C20H18ClFN4O — CID 53493787

IUPAC3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-phenyl-1,2,4-triazine
SMILESFc1ccc(Cl)c(OC2CCN(c3nncc(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C20H18ClFN4O/c21-17-7-6-15(22)12-19(17)27-16-8-10-26(11-9-16)20-24-18(13-23-25-20)14-4-2-1-3-5-14/h1-7,12-13,16H,8-11H2
InChIKeyZUPWGFUIMCASSC-UHFFFAOYSA-N
MW384.84 g/mol
LogP4.38
Rot. Bonds4

About 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-phenyl-1,2,4-triazine

3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-phenyl-1,2,4-triazine (PubChem CID 53493787) has the molecular formula C20H18ClFN4O and a molecular weight of 384.84 g/mol. Its IUPAC name is 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-phenyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-phenyl-1,2,4-triazine
PubChem CID53493787
Molecular FormulaC20H18ClFN4O
Molecular Weight384.84 g/mol
Exact Mass384.12
IUPAC Name3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-phenyl-1,2,4-triazine
SMILESFc1ccc(Cl)c(OC2CCN(c3nncc(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C20H18ClFN4O/c21-17-7-6-15(22)12-19(17)27-16-8-10-26(11-9-16)20-24-18(13-23-25-20)14-4-2-1-3-5-14/h1-7,12-13,16H,8-11H2
InChIKeyZUPWGFUIMCASSC-UHFFFAOYSA-N
XLogP4.38
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-phenyl-1,2,4-triazine?
The IUPAC name of 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-phenyl-1,2,4-triazine (CID 53493787) is 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-phenyl-1,2,4-triazine.
What is the SMILES notation for 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-phenyl-1,2,4-triazine?
The canonical SMILES for 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-phenyl-1,2,4-triazine is Fc1ccc(Cl)c(OC2CCN(c3nncc(-c4ccccc4)n3)CC2)c1.
What is the InChIKey of 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-phenyl-1,2,4-triazine?
The InChIKey is ZUPWGFUIMCASSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O/c21-17-7-6-15(22)12-19(17)27-16-8-10-26(11-9-16)20-24-18(13-23-25-20)14-4-2-1-3-5-14/h1-7,12-13,16H,8-11H2.
What are the key properties of 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-phenyl-1,2,4-triazine?
3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-phenyl-1,2,4-triazine has a molecular weight of 384.84 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloro-5-fluorophenoxy)piperidin-1-yl]-5-phenyl-1,2,4-triazine is sourced from PubChem (CID 53493787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).