1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone

C20H16F3N3O — CID 117086963

IUPAC1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nccc(NCc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C20H16F3N3O/c1-13(27)15-5-3-6-16(11-15)19-24-9-8-18(26-19)25-12-14-4-2-7-17(10-14)20(21,22)23/h2-11H,12H2,1H3,(H,24,25,26)
InChIKeyOZBZIVLJZSLPOJ-UHFFFAOYSA-N
MW371.36 g/mol
LogP4.98
Rot. Bonds5

About 1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone

1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone (PubChem CID 117086963) has the molecular formula C20H16F3N3O and a molecular weight of 371.36 g/mol. Its IUPAC name is 1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone
PubChem CID117086963
Molecular FormulaC20H16F3N3O
Molecular Weight371.36 g/mol
Exact Mass371.12
IUPAC Name1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nccc(NCc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C20H16F3N3O/c1-13(27)15-5-3-6-16(11-15)19-24-9-8-18(26-19)25-12-14-4-2-7-17(10-14)20(21,22)23/h2-11H,12H2,1H3,(H,24,25,26)
InChIKeyOZBZIVLJZSLPOJ-UHFFFAOYSA-N
XLogP4.98
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone
CID 117082638
1-[3-[4-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-2-yl]phenyl]ethanone
CID 117086561
2-N-ethyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 80771252
1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone
CID 117086080
2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 117087910
3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid
CID 66857601
3-acetyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 2442733
1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905528
2-(benzylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 109169562
N-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine
CID 3233960
N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 59803892
4-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzoic acid
CID 66328048

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone (CID 117086963) is 1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone is CC(=O)c1cccc(-c2nccc(NCc3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone?
The InChIKey is OZBZIVLJZSLPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O/c1-13(27)15-5-3-6-16(11-15)19-24-9-8-18(26-19)25-12-14-4-2-7-17(10-14)20(21,22)23/h2-11H,12H2,1H3,(H,24,25,26).
What are the key properties of 1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone?
1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone has a molecular weight of 371.36 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone is sourced from PubChem (CID 117086963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).