(4-chloro-3-fluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone

C18H17ClFN5O — CID 118471221

IUPAC(4-chloro-3-fluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc(C2CCCN(C(=O)c3ccc(Cl)c(F)c3)C2)n2ncnc2n1
InChIInChI=1S/C18H17ClFN5O/c1-11-7-16(25-18(23-11)21-10-22-25)13-3-2-6-24(9-13)17(26)12-4-5-14(19)15(20)8-12/h4-5,7-8,10,13H,2-3,6,9H2,1H3
InChIKeyMZWUULWBVWIKST-UHFFFAOYSA-N
MW373.82 g/mol
LogP3.25
Rot. Bonds2

About (4-chloro-3-fluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone

(4-chloro-3-fluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (PubChem CID 118471221) has the molecular formula C18H17ClFN5O and a molecular weight of 373.82 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
PubChem CID118471221
Molecular FormulaC18H17ClFN5O
Molecular Weight373.82 g/mol
Exact Mass373.11
IUPAC Name(4-chloro-3-fluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc(C2CCCN(C(=O)c3ccc(Cl)c(F)c3)C2)n2ncnc2n1
InChIInChI=1S/C18H17ClFN5O/c1-11-7-16(25-18(23-11)21-10-22-25)13-3-2-6-24(9-13)17(26)12-4-5-14(19)15(20)8-12/h4-5,7-8,10,13H,2-3,6,9H2,1H3
InChIKeyMZWUULWBVWIKST-UHFFFAOYSA-N
XLogP3.25
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-chloro-3-fluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (CID 118471221) is (4-chloro-3-fluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-fluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-fluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is Cc1cc(C2CCCN(C(=O)c3ccc(Cl)c(F)c3)C2)n2ncnc2n1.
What is the InChIKey of (4-chloro-3-fluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The InChIKey is MZWUULWBVWIKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O/c1-11-7-16(25-18(23-11)21-10-22-25)13-3-2-6-24(9-13)17(26)12-4-5-14(19)15(20)8-12/h4-5,7-8,10,13H,2-3,6,9H2,1H3.
What are the key properties of (4-chloro-3-fluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
(4-chloro-3-fluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone has a molecular weight of 373.82 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 118471221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).