3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide

C24H16F5N5O — CID 127034842

IUPAC3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C24H16F5N5O/c25-16-6-10-17(11-7-16)31-21-20(26)13-30-23(34-21)33-19-3-1-2-14(12-19)22(35)32-18-8-4-15(5-9-18)24(27,28)29/h1-13H,(H,32,35)(H2,30,31,33,34)
InChIKeyICHMXYUTGJMVDJ-UHFFFAOYSA-N
MW485.42 g/mol
LogP6.51
Rot. Bonds6

About 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide

3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 127034842) has the molecular formula C24H16F5N5O and a molecular weight of 485.42 g/mol. Its IUPAC name is 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID127034842
Molecular FormulaC24H16F5N5O
Molecular Weight485.42 g/mol
Exact Mass485.13
IUPAC Name3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C24H16F5N5O/c25-16-6-10-17(11-7-16)31-21-20(26)13-30-23(34-21)33-19-3-1-2-14(12-19)22(35)32-18-8-4-15(5-9-18)24(27,28)29/h1-13H,(H,32,35)(H2,30,31,33,34)
InChIKeyICHMXYUTGJMVDJ-UHFFFAOYSA-N
XLogP6.51
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.42
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide
CID 127035032
N-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109268482
N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide
CID 127035030
N-(3-fluorophenyl)-2-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109270045
3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 22060808
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
3-fluoro-N-[5-[4-(trifluoromethyl)anilino]-2-pyridinyl]benzamide
CID 113034913
N-[4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 164619885
4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol
CID 90489150
2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 89431806
2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109268891

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide (CID 127034842) is 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1.
What is the InChIKey of 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ICHMXYUTGJMVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F5N5O/c25-16-6-10-17(11-7-16)31-21-20(26)13-30-23(34-21)33-19-3-1-2-14(12-19)22(35)32-18-8-4-15(5-9-18)24(27,28)29/h1-13H,(H,32,35)(H2,30,31,33,34).
What are the key properties of 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide?
3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 485.42 g/mol, XLogP of 6.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 127034842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).