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

C19H15F3N4O — CID 112905528

IUPAC1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C19H15F3N4O/c1-12(27)13-4-2-6-15(10-13)24-17-8-9-23-18(26-17)25-16-7-3-5-14(11-16)19(20,21)22/h2-11H,1H3,(H2,23,24,25,26)
InChIKeyBVABPBWPQRIHIJ-UHFFFAOYSA-N
MW372.35 g/mol
LogP5.19
Rot. Bonds5

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

1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112905528) has the molecular formula C19H15F3N4O and a molecular weight of 372.35 g/mol. Its IUPAC name is 1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112905528
Molecular FormulaC19H15F3N4O
Molecular Weight372.35 g/mol
Exact Mass372.12
IUPAC Name1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C19H15F3N4O/c1-12(27)13-4-2-6-15(10-13)24-17-8-9-23-18(26-17)25-16-7-3-5-14(11-16)19(20,21)22/h2-11H,1H3,(H2,23,24,25,26)
InChIKeyBVABPBWPQRIHIJ-UHFFFAOYSA-N
XLogP5.19
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.35
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905570
1-[3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905459
3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide
CID 71472549
1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904442
1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112904094
2-hydrazinyl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 80927624
1-[3-(pyrimidin-2-ylamino)phenyl]ethanone
CID 115028227
1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905650
3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 90489120
methyl 2-[[4-(3-acetylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905594
2-(3-acetylanilino)-N-(3-acetylphenyl)pyrimidine-4-carboxamide
CID 109318161
N-[3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112905461

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone (CID 112905528) is 1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is BVABPBWPQRIHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O/c1-12(27)13-4-2-6-15(10-13)24-17-8-9-23-18(26-17)25-16-7-3-5-14(11-16)19(20,21)22/h2-11H,1H3,(H2,23,24,25,26).
What are the key properties of 1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 372.35 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112905528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).