[4-fluoro-2-(trifluoromethyl)phenyl]-[4-[7-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone

C27H25F4N7O2 — CID 46092824

IUPAC[4-fluoro-2-(trifluoromethyl)phenyl]-[4-[7-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1C(F)(F)F)N1CCN(c2nc3nccc(-c4ccc(N5CCOCC5)cc4)n3n2)CC1
InChIInChI=1S/C27H25F4N7O2/c28-19-3-6-21(22(17-19)27(29,30)31)24(39)36-9-11-37(12-10-36)26-33-25-32-8-7-23(38(25)34-26)18-1-4-20(5-2-18)35-13-15-40-16-14-35/h1-8,17H,9-16H2
InChIKeyNKPPVDNICSBDKC-UHFFFAOYSA-N
MW555.54 g/mol
LogP3.75
Rot. Bonds4

About [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[7-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone

[4-fluoro-2-(trifluoromethyl)phenyl]-[4-[7-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 46092824) has the molecular formula C27H25F4N7O2 and a molecular weight of 555.54 g/mol. Its IUPAC name is [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[7-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-2-(trifluoromethyl)phenyl]-[4-[7-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID46092824
Molecular FormulaC27H25F4N7O2
Molecular Weight555.54 g/mol
Exact Mass555.20
IUPAC Name[4-fluoro-2-(trifluoromethyl)phenyl]-[4-[7-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1C(F)(F)F)N1CCN(c2nc3nccc(-c4ccc(N5CCOCC5)cc4)n3n2)CC1
InChIInChI=1S/C27H25F4N7O2/c28-19-3-6-21(22(17-19)27(29,30)31)24(39)36-9-11-37(12-10-36)26-33-25-32-8-7-23(38(25)34-26)18-1-4-20(5-2-18)35-13-15-40-16-14-35/h1-8,17H,9-16H2
InChIKeyNKPPVDNICSBDKC-UHFFFAOYSA-N
XLogP3.75
TPSA79.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.54
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[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
[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
(2,3,4,5,6-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-6-(trifluoromethyl)phenyl]-[4-[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46082241
(2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092733
(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
[5-fluoro-2-(trifluoromethyl)phenyl]-[4-(1,2,4-triazin-3-yl)piperazin-1-yl]methanone
CID 53493507
[4-(4-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 20959426
[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 69149809
methyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate
CID 46092716
7-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1473228

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[7-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[7-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone (CID 46092824) is [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[7-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[7-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[7-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone is O=C(c1ccc(F)cc1C(F)(F)F)N1CCN(c2nc3nccc(-c4ccc(N5CCOCC5)cc4)n3n2)CC1.
What is the InChIKey of [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[7-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is NKPPVDNICSBDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N7O2/c28-19-3-6-21(22(17-19)27(29,30)31)24(39)36-9-11-37(12-10-36)26-33-25-32-8-7-23(38(25)34-26)18-1-4-20(5-2-18)35-13-15-40-16-14-35/h1-8,17H,9-16H2.
What are the key properties of [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[7-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?
[4-fluoro-2-(trifluoromethyl)phenyl]-[4-[7-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 555.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[7-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46092824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).