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

C16H18ClFN4O — CID 53192353

IUPAC(5-chloro-2-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCCc1nc(C2CCN(C(=O)c3cc(Cl)ccc3F)CC2)n[nH]1
InChIInChI=1S/C16H18ClFN4O/c1-2-14-19-15(21-20-14)10-5-7-22(8-6-10)16(23)12-9-11(17)3-4-13(12)18/h3-4,9-10H,2,5-8H2,1H3,(H,19,20,21)
InChIKeyRSSYVQMUFVAPQU-UHFFFAOYSA-N
MW336.80 g/mol
LogP3.18
Rot. Bonds3

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

(5-chloro-2-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 53192353) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID53192353
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC Name(5-chloro-2-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCCc1nc(C2CCN(C(=O)c3cc(Cl)ccc3F)CC2)n[nH]1
InChIInChI=1S/C16H18ClFN4O/c1-2-14-19-15(21-20-14)10-5-7-22(8-6-10)16(23)12-9-11(17)3-4-13(12)18/h3-4,9-10H,2,5-8H2,1H3,(H,19,20,21)
InChIKeyRSSYVQMUFVAPQU-UHFFFAOYSA-N
XLogP3.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.18
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-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 53192353) is (5-chloro-2-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is CCc1nc(C2CCN(C(=O)c3cc(Cl)ccc3F)CC2)n[nH]1.
What is the InChIKey of (5-chloro-2-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is RSSYVQMUFVAPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O/c1-2-14-19-15(21-20-14)10-5-7-22(8-6-10)16(23)12-9-11(17)3-4-13(12)18/h3-4,9-10H,2,5-8H2,1H3,(H,19,20,21).
What are the key properties of (5-chloro-2-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
(5-chloro-2-fluorophenyl)-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 336.80 g/mol, XLogP of 3.18, 3 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-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 53192353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).