(5-chloro-2-fluorophenyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C15H16ClFN4O — CID 53192368

IUPAC(5-chloro-2-fluorophenyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc(C2CCN(C(=O)c3cc(Cl)ccc3F)CC2)n[nH]1
InChIInChI=1S/C15H16ClFN4O/c1-9-18-14(20-19-9)10-4-6-21(7-5-10)15(22)12-8-11(16)2-3-13(12)17/h2-3,8,10H,4-7H2,1H3,(H,18,19,20)
InChIKeyPHQHGHJQOSAYIY-UHFFFAOYSA-N
MW322.77 g/mol
LogP2.93
Rot. Bonds2

About (5-chloro-2-fluorophenyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

(5-chloro-2-fluorophenyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 53192368) has the molecular formula C15H16ClFN4O and a molecular weight of 322.77 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID53192368
Molecular FormulaC15H16ClFN4O
Molecular Weight322.77 g/mol
Exact Mass322.10
IUPAC Name(5-chloro-2-fluorophenyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc(C2CCN(C(=O)c3cc(Cl)ccc3F)CC2)n[nH]1
InChIInChI=1S/C15H16ClFN4O/c1-9-18-14(20-19-9)10-4-6-21(7-5-10)15(22)12-8-11(16)2-3-13(12)17/h2-3,8,10H,4-7H2,1H3,(H,18,19,20)
InChIKeyPHQHGHJQOSAYIY-UHFFFAOYSA-N
XLogP2.93
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 53192368) is (5-chloro-2-fluorophenyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cc1nc(C2CCN(C(=O)c3cc(Cl)ccc3F)CC2)n[nH]1.
What is the InChIKey of (5-chloro-2-fluorophenyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is PHQHGHJQOSAYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O/c1-9-18-14(20-19-9)10-4-6-21(7-5-10)15(22)12-8-11(16)2-3-13(12)17/h2-3,8,10H,4-7H2,1H3,(H,18,19,20).
What are the key properties of (5-chloro-2-fluorophenyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
(5-chloro-2-fluorophenyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 322.77 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 53192368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).