1-[3-[4-chloro-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]phenyl]ethanone

C19H13ClF3N3O2 — CID 58626079

IUPAC1-[3-[4-chloro-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(Cl)cc(Nc3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C19H13ClF3N3O2/c1-11(27)12-3-2-4-13(9-12)18-25-16(20)10-17(26-18)24-14-5-7-15(8-6-14)28-19(21,22)23/h2-10H,1H3,(H,24,25,26)
InChIKeyVJWVCHPNAMITRK-UHFFFAOYSA-N
MW407.78 g/mol
LogP5.64
Rot. Bonds5

About 1-[3-[4-chloro-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]phenyl]ethanone

1-[3-[4-chloro-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]phenyl]ethanone (PubChem CID 58626079) has the molecular formula C19H13ClF3N3O2 and a molecular weight of 407.78 g/mol. Its IUPAC name is 1-[3-[4-chloro-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-chloro-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]phenyl]ethanone
PubChem CID58626079
Molecular FormulaC19H13ClF3N3O2
Molecular Weight407.78 g/mol
Exact Mass407.06
IUPAC Name1-[3-[4-chloro-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(Cl)cc(Nc3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C19H13ClF3N3O2/c1-11(27)12-3-2-4-13(9-12)18-25-16(20)10-17(26-18)24-14-5-7-15(8-6-14)28-19(21,22)23/h2-10H,1H3,(H,24,25,26)
InChIKeyVJWVCHPNAMITRK-UHFFFAOYSA-N
XLogP5.64
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.78
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[4-chloro-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]phenyl]ethanone (CID 58626079) is 1-[3-[4-chloro-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-chloro-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[4-chloro-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]phenyl]ethanone is CC(=O)c1cccc(-c2nc(Cl)cc(Nc3ccc(OC(F)(F)F)cc3)n2)c1.
What is the InChIKey of 1-[3-[4-chloro-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]phenyl]ethanone?
The InChIKey is VJWVCHPNAMITRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O2/c1-11(27)12-3-2-4-13(9-12)18-25-16(20)10-17(26-18)24-14-5-7-15(8-6-14)28-19(21,22)23/h2-10H,1H3,(H,24,25,26).
What are the key properties of 1-[3-[4-chloro-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]phenyl]ethanone?
1-[3-[4-chloro-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]phenyl]ethanone has a molecular weight of 407.78 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-chloro-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]phenyl]ethanone is sourced from PubChem (CID 58626079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).