[3-bromo-4-(trifluoromethyl)phenyl]-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone

C18H15BrF3N5O2 — CID 118479616

IUPAC[3-bromo-4-(trifluoromethyl)phenyl]-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
SMILESCc1cc([C@@H]2CN(C(=O)c3ccc(C(F)(F)F)c(Br)c3)CCO2)n2ncnc2n1
InChIInChI=1S/C18H15BrF3N5O2/c1-10-6-14(27-17(25-10)23-9-24-27)15-8-26(4-5-29-15)16(28)11-2-3-12(13(19)7-11)18(20,21)22/h2-3,6-7,9,15H,4-5,8H2,1H3/t15-/m0/s1
InChIKeySKCMMPJYCHJZCN-HNNXBMFYSA-N
MW470.25 g/mol
LogP3.43
Rot. Bonds2

About [3-bromo-4-(trifluoromethyl)phenyl]-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone

[3-bromo-4-(trifluoromethyl)phenyl]-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone (PubChem CID 118479616) has the molecular formula C18H15BrF3N5O2 and a molecular weight of 470.25 g/mol. Its IUPAC name is [3-bromo-4-(trifluoromethyl)phenyl]-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name[3-bromo-4-(trifluoromethyl)phenyl]-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
PubChem CID118479616
Molecular FormulaC18H15BrF3N5O2
Molecular Weight470.25 g/mol
Exact Mass469.04
IUPAC Name[3-bromo-4-(trifluoromethyl)phenyl]-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
SMILESCc1cc([C@@H]2CN(C(=O)c3ccc(C(F)(F)F)c(Br)c3)CCO2)n2ncnc2n1
InChIInChI=1S/C18H15BrF3N5O2/c1-10-6-14(27-17(25-10)23-9-24-27)15-8-26(4-5-29-15)16(28)11-2-3-12(13(19)7-11)18(20,21)22/h2-3,6-7,9,15H,4-5,8H2,1H3/t15-/m0/s1
InChIKeySKCMMPJYCHJZCN-HNNXBMFYSA-N
XLogP3.43
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.25
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 118479645
CID 118479645
(3-Bromo-4-fluorophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118471717
CID 126615633
CID 126615633
US11186582, Example 256
CID 118470982
US11186582, Example 536
CID 118471039
US11186582, Example 303
CID 118471084
US11186582, Example 559
CID 118471111
US11186582, Example 258
CID 118471173
US11186582, Example 262
CID 118471235
US11186582, Example 546
CID 118471441
US11186582, Example 228
CID 118471505
US11186582, Example 214
CID 118471523

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(trifluoromethyl)phenyl]-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
The IUPAC name of [3-bromo-4-(trifluoromethyl)phenyl]-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone (CID 118479616) is [3-bromo-4-(trifluoromethyl)phenyl]-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone.
What is the SMILES notation for [3-bromo-4-(trifluoromethyl)phenyl]-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
The canonical SMILES for [3-bromo-4-(trifluoromethyl)phenyl]-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone is Cc1cc([C@@H]2CN(C(=O)c3ccc(C(F)(F)F)c(Br)c3)CCO2)n2ncnc2n1.
What is the InChIKey of [3-bromo-4-(trifluoromethyl)phenyl]-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
The InChIKey is SKCMMPJYCHJZCN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15BrF3N5O2/c1-10-6-14(27-17(25-10)23-9-24-27)15-8-26(4-5-29-15)16(28)11-2-3-12(13(19)7-11)18(20,21)22/h2-3,6-7,9,15H,4-5,8H2,1H3/t15-/m0/s1.
What are the key properties of [3-bromo-4-(trifluoromethyl)phenyl]-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
[3-bromo-4-(trifluoromethyl)phenyl]-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone has a molecular weight of 470.25 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(trifluoromethyl)phenyl]-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone is sourced from PubChem (CID 118479616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).