3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C19H13F3N6O2 — CID 136931789

IUPAC3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(-c3noc(=O)[nH]3)nc2)c1
InChIInChI=1S/C19H13F3N6O2/c1-10-6-12(11-2-3-14(24-9-11)16-27-18(29)30-28-16)8-13(7-10)25-17-23-5-4-15(26-17)19(20,21)22/h2-9H,1H3,(H,23,25,26)(H,27,28,29)
InChIKeyVVBSTFYEVHXMKN-UHFFFAOYSA-N
MW414.35 g/mol
LogP3.95
Rot. Bonds4

About 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136931789) has the molecular formula C19H13F3N6O2 and a molecular weight of 414.35 g/mol. Its IUPAC name is 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136931789
Molecular FormulaC19H13F3N6O2
Molecular Weight414.35 g/mol
Exact Mass414.11
IUPAC Name3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(-c3noc(=O)[nH]3)nc2)c1
InChIInChI=1S/C19H13F3N6O2/c1-10-6-12(11-2-3-14(24-9-11)16-27-18(29)30-28-16)8-13(7-10)25-17-23-5-4-15(26-17)19(20,21)22/h2-9H,1H3,(H,23,25,26)(H,27,28,29)
InChIKeyVVBSTFYEVHXMKN-UHFFFAOYSA-N
XLogP3.95
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethanol
CID 118093033
N-[3-(2-aminopyrimidin-5-yl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709972
N-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 131735920
1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-ol
CID 118092822
(2S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid
CID 72705402
(2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid
CID 135221211
1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperazin-2-one
CID 118092816
4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid
CID 118092857
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide
CID 118092890
2-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol
CID 118092767
3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide
CID 118093003
2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid
CID 123861427

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 136931789) is 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(-c3noc(=O)[nH]3)nc2)c1.
What is the InChIKey of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is VVBSTFYEVHXMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O2/c1-10-6-12(11-2-3-14(24-9-11)16-27-18(29)30-28-16)8-13(7-10)25-17-23-5-4-15(26-17)19(20,21)22/h2-9H,1H3,(H,23,25,26)(H,27,28,29).
What are the key properties of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 414.35 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136931789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).