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

C18H14F3N5O — CID 68969983

IUPAC3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1
InChIInChI=1S/C18H14F3N5O/c19-18(20,21)12-4-2-6-14(8-12)26-16-9-15(23-10-24-16)25-13-5-1-3-11(7-13)17(22)27/h1-10H,(H2,22,27)(H2,23,24,25,26)
InChIKeyMXDZFZYFYMWXNB-UHFFFAOYSA-N
MW373.34 g/mol
LogP4.08
Rot. Bonds5

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

3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide (PubChem CID 68969983) has the molecular formula C18H14F3N5O and a molecular weight of 373.34 g/mol. Its IUPAC name is 3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide
PubChem CID68969983
Molecular FormulaC18H14F3N5O
Molecular Weight373.34 g/mol
Exact Mass373.12
IUPAC Name3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1
InChIInChI=1S/C18H14F3N5O/c19-18(20,21)12-4-2-6-14(8-12)26-16-9-15(23-10-24-16)25-13-5-1-3-11(7-13)17(22)27/h1-10H,(H2,22,27)(H2,23,24,25,26)
InChIKeyMXDZFZYFYMWXNB-UHFFFAOYSA-N
XLogP4.08
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113192978
3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide
CID 59982989
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065
3-N-[4-(trifluoromethyl)-2-pyridinyl]benzene-1,3-dicarboxamide
CID 90303181
3-amino-4-[3-(trifluoromethyl)anilino]benzamide
CID 43448394
2-N,4-N-bis[3-(trifluoromethyl)phenyl]pyridine-2,4-diamine
CID 11696916
3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193173
N-methyl-N-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109356472
3-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 54833567
1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905528
3-[[3-(trifluoromethyl)anilino]methyl]benzamide
CID 28571852
6-[3-(trifluoromethyl)anilino]pyridazine-3-carboxylic acid
CID 60790862

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide (CID 68969983) is 3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide is NC(=O)c1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1.
What is the InChIKey of 3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide?
The InChIKey is MXDZFZYFYMWXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O/c19-18(20,21)12-4-2-6-14(8-12)26-16-9-15(23-10-24-16)25-13-5-1-3-11(7-13)17(22)27/h1-10H,(H2,22,27)(H2,23,24,25,26).
What are the key properties of 3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide?
3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide has a molecular weight of 373.34 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 68969983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).