(4-chlorophenyl)-[1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanone

C19H17ClF3N5O — CID 133271192

IUPAC(4-chlorophenyl)-[1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanone
SMILESCc1cc(N2CCC(C(=O)c3ccc(Cl)cc3)CC2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C19H17ClF3N5O/c1-11-10-15(28-18(24-11)25-17(26-28)19(21,22)23)27-8-6-13(7-9-27)16(29)12-2-4-14(20)5-3-12/h2-5,10,13H,6-9H2,1H3
InChIKeyOJYHHMXDUHRBIU-UHFFFAOYSA-N
MW423.83 g/mol
LogP4.20
Rot. Bonds3

About (4-chlorophenyl)-[1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanone

(4-chlorophenyl)-[1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanone (PubChem CID 133271192) has the molecular formula C19H17ClF3N5O and a molecular weight of 423.83 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanone
PubChem CID133271192
Molecular FormulaC19H17ClF3N5O
Molecular Weight423.83 g/mol
Exact Mass423.11
IUPAC Name(4-chlorophenyl)-[1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanone
SMILESCc1cc(N2CCC(C(=O)c3ccc(Cl)cc3)CC2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C19H17ClF3N5O/c1-11-10-15(28-18(24-11)25-17(26-28)19(21,22)23)27-8-6-13(7-9-27)16(29)12-2-4-14(20)5-3-12/h2-5,10,13H,6-9H2,1H3
InChIKeyOJYHHMXDUHRBIU-UHFFFAOYSA-N
XLogP4.20
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanone (CID 133271192) is (4-chlorophenyl)-[1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanone is Cc1cc(N2CCC(C(=O)c3ccc(Cl)cc3)CC2)n2nc(C(F)(F)F)nc2n1.
What is the InChIKey of (4-chlorophenyl)-[1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanone?
The InChIKey is OJYHHMXDUHRBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O/c1-11-10-15(28-18(24-11)25-17(26-28)19(21,22)23)27-8-6-13(7-9-27)16(29)12-2-4-14(20)5-3-12/h2-5,10,13H,6-9H2,1H3.
What are the key properties of (4-chlorophenyl)-[1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanone?
(4-chlorophenyl)-[1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanone has a molecular weight of 423.83 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 133271192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).