methyl 2-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate

C20H16F3N3O2 — CID 129010763

IUPACmethyl 2-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C20H16F3N3O2/c1-28-18(27)11-13-4-2-5-14(10-13)15-6-3-7-16(12-15)25-19-24-9-8-17(26-19)20(21,22)23/h2-10,12H,11H2,1H3,(H,24,25,26)
InChIKeyQVKQQRTYUBFCEH-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.62
Rot. Bonds5

About methyl 2-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate

methyl 2-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate (PubChem CID 129010763) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is methyl 2-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate
PubChem CID129010763
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Namemethyl 2-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C20H16F3N3O2/c1-28-18(27)11-13-4-2-5-14(10-13)15-6-3-7-16(12-15)25-19-24-9-8-17(26-19)20(21,22)23/h2-10,12H,11H2,1H3,(H,24,25,26)
InChIKeyQVKQQRTYUBFCEH-UHFFFAOYSA-N
XLogP4.62
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate (CID 129010763) is methyl 2-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate is COC(=O)Cc1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of methyl 2-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate?
The InChIKey is QVKQQRTYUBFCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-28-18(27)11-13-4-2-5-14(10-13)15-6-3-7-16(12-15)25-19-24-9-8-17(26-19)20(21,22)23/h2-10,12H,11H2,1H3,(H,24,25,26).
What are the key properties of methyl 2-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate?
methyl 2-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate has a molecular weight of 387.36 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate is sourced from PubChem (CID 129010763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).