[(7S)-7-(4-chlorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-[4-(difluoromethoxy)phenyl]methanone

C20H12ClF5N4O2 — CID 136862567

IUPAC[(7S)-7-(4-chlorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-[4-(difluoromethoxy)phenyl]methanone
SMILESO=C(C1=C(C(F)(F)F)Nc2ncnn2[C@H]1c1ccc(Cl)cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H12ClF5N4O2/c21-12-5-1-10(2-6-12)15-14(16(31)11-3-7-13(8-4-11)32-18(22)23)17(20(24,25)26)29-19-27-9-28-30(15)19/h1-9,15,18H,(H,27,28,29)/t15-/m0/s1
InChIKeyHNARRBSXMBPJDG-HNNXBMFYSA-N
MW470.79 g/mol
LogP5.25
Rot. Bonds5

About [(7S)-7-(4-chlorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-[4-(difluoromethoxy)phenyl]methanone

[(7S)-7-(4-chlorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-[4-(difluoromethoxy)phenyl]methanone (PubChem CID 136862567) has the molecular formula C20H12ClF5N4O2 and a molecular weight of 470.79 g/mol. Its IUPAC name is [(7S)-7-(4-chlorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-[4-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(7S)-7-(4-chlorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-[4-(difluoromethoxy)phenyl]methanone
PubChem CID136862567
Molecular FormulaC20H12ClF5N4O2
Molecular Weight470.79 g/mol
Exact Mass470.06
IUPAC Name[(7S)-7-(4-chlorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-[4-(difluoromethoxy)phenyl]methanone
SMILESO=C(C1=C(C(F)(F)F)Nc2ncnn2[C@H]1c1ccc(Cl)cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H12ClF5N4O2/c21-12-5-1-10(2-6-12)15-14(16(31)11-3-7-13(8-4-11)32-18(22)23)17(20(24,25)26)29-19-27-9-28-30(15)19/h1-9,15,18H,(H,27,28,29)/t15-/m0/s1
InChIKeyHNARRBSXMBPJDG-HNNXBMFYSA-N
XLogP5.25
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.79
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(4-chlorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-[4-(difluoromethoxy)phenyl]methanone?
The IUPAC name of [(7S)-7-(4-chlorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-[4-(difluoromethoxy)phenyl]methanone (CID 136862567) is [(7S)-7-(4-chlorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-[4-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(7S)-7-(4-chlorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-[4-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for [(7S)-7-(4-chlorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-[4-(difluoromethoxy)phenyl]methanone is O=C(C1=C(C(F)(F)F)Nc2ncnn2[C@H]1c1ccc(Cl)cc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of [(7S)-7-(4-chlorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-[4-(difluoromethoxy)phenyl]methanone?
The InChIKey is HNARRBSXMBPJDG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H12ClF5N4O2/c21-12-5-1-10(2-6-12)15-14(16(31)11-3-7-13(8-4-11)32-18(22)23)17(20(24,25)26)29-19-27-9-28-30(15)19/h1-9,15,18H,(H,27,28,29)/t15-/m0/s1.
What are the key properties of [(7S)-7-(4-chlorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-[4-(difluoromethoxy)phenyl]methanone?
[(7S)-7-(4-chlorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-[4-(difluoromethoxy)phenyl]methanone has a molecular weight of 470.79 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(4-chlorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-[4-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 136862567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).