1-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone

C19H14F3N3O2 — CID 59455597

IUPAC1-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C19H14F3N3O2/c1-12(26)13-3-2-4-14(9-13)17-10-18(24-11-23-17)25-15-5-7-16(8-6-15)27-19(20,21)22/h2-11H,1H3,(H,23,24,25)
InChIKeyZXZPGHZMGIPOHB-UHFFFAOYSA-N
MW373.33 g/mol
LogP4.99
Rot. Bonds5

About 1-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone

1-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone (PubChem CID 59455597) has the molecular formula C19H14F3N3O2 and a molecular weight of 373.33 g/mol. Its IUPAC name is 1-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone
PubChem CID59455597
Molecular FormulaC19H14F3N3O2
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name1-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C19H14F3N3O2/c1-12(26)13-3-2-4-14(9-13)17-10-18(24-11-23-17)25-15-5-7-16(8-6-15)27-19(20,21)22/h2-11H,1H3,(H,23,24,25)
InChIKeyZXZPGHZMGIPOHB-UHFFFAOYSA-N
XLogP4.99
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone (CID 59455597) is 1-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone is CC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1.
What is the InChIKey of 1-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone?
The InChIKey is ZXZPGHZMGIPOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2/c1-12(26)13-3-2-4-14(9-13)17-10-18(24-11-23-17)25-15-5-7-16(8-6-15)27-19(20,21)22/h2-11H,1H3,(H,23,24,25).
What are the key properties of 1-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone?
1-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone has a molecular weight of 373.33 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]ethanone is sourced from PubChem (CID 59455597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).