(6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone

C26H20ClF3N6O2 — CID 46092878

IUPAC(6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(C1=COc2ccc(Cl)cc2C1)N1CCN(c2nc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIInChI=1S/C26H20ClF3N6O2/c27-20-4-5-22-17(14-20)12-18(15-38-22)23(37)34-8-10-35(11-9-34)25-32-24-31-7-6-21(36(24)33-25)16-2-1-3-19(13-16)26(28,29)30/h1-7,13-15H,8-12H2
InChIKeyLULUDDVONYLNSC-UHFFFAOYSA-N
MW540.93 g/mol
LogP4.63
Rot. Bonds3

About (6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone

(6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 46092878) has the molecular formula C26H20ClF3N6O2 and a molecular weight of 540.93 g/mol. Its IUPAC name is (6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID46092878
Molecular FormulaC26H20ClF3N6O2
Molecular Weight540.93 g/mol
Exact Mass540.13
IUPAC Name(6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(C1=COc2ccc(Cl)cc2C1)N1CCN(c2nc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIInChI=1S/C26H20ClF3N6O2/c27-20-4-5-22-17(14-20)12-18(15-38-22)23(37)34-8-10-35(11-9-34)25-32-24-31-7-6-21(36(24)33-25)16-2-1-3-19(13-16)26(28,29)30/h1-7,13-15H,8-12H2
InChIKeyLULUDDVONYLNSC-UHFFFAOYSA-N
XLogP4.63
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.93
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092841
(2-methylphenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092746
[2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092739
2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 46092791
(2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092733
7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087745
[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 46092765
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092874
(2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone
CID 46092937
[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone
CID 46082093
(2-chloro-3-pyridinyl)-[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092938
(6-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone
CID 46092923

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone (CID 46092878) is (6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone is O=C(C1=COc2ccc(Cl)cc2C1)N1CCN(c2nc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)CC1.
What is the InChIKey of (6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is LULUDDVONYLNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6O2/c27-20-4-5-22-17(14-20)12-18(15-38-22)23(37)34-8-10-35(11-9-34)25-32-24-31-7-6-21(36(24)33-25)16-2-1-3-19(13-16)26(28,29)30/h1-7,13-15H,8-12H2.
What are the key properties of (6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?
(6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 540.93 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46092878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).