3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide

C18H13F3N4O — CID 59982989

IUPAC3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1cccc(-c2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C18H13F3N4O/c19-18(20,21)13-4-6-14(7-5-13)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)
InChIKeyWNAXWPUIQCYLSO-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.00
Rot. Bonds4

About 3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide

3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide (PubChem CID 59982989) has the molecular formula C18H13F3N4O and a molecular weight of 358.32 g/mol. Its IUPAC name is 3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide
PubChem CID59982989
Molecular FormulaC18H13F3N4O
Molecular Weight358.32 g/mol
Exact Mass358.10
IUPAC Name3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1cccc(-c2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C18H13F3N4O/c19-18(20,21)13-4-6-14(7-5-13)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)
InChIKeyWNAXWPUIQCYLSO-UHFFFAOYSA-N
XLogP4.00
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-(3,4-dichloroanilino)pyrimidin-4-yl]benzamide
CID 46703969
3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide
CID 68969983
1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
CID 117088334
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
N-(4-tert-butylphenyl)-6-(3-methylphenyl)pyrimidin-4-amine
CID 11209329
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876551
4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113192978
N-propan-2-yl-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59982985
N-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327403
N-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59982983
3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide
CID 144886669
N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783573

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide?
The IUPAC name of 3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide (CID 59982989) is 3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide?
The canonical SMILES for 3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide is NC(=O)c1cccc(-c2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1.
What is the InChIKey of 3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide?
The InChIKey is WNAXWPUIQCYLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O/c19-18(20,21)13-4-6-14(7-5-13)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25).
What are the key properties of 3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide?
3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide has a molecular weight of 358.32 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 59982989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).