3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide

C18H13F3N4O — CID 129010764

IUPAC3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILESNC(=O)c1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C18H13F3N4O/c19-18(20,21)15-7-8-23-17(25-15)24-14-6-2-4-12(10-14)11-3-1-5-13(9-11)16(22)26/h1-10H,(H2,22,26)(H,23,24,25)
InChIKeyISZMAJJLGUSGHT-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.00
Rot. Bonds4

About 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide

3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 129010764) has the molecular formula C18H13F3N4O and a molecular weight of 358.32 g/mol. Its IUPAC name is 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID129010764
Molecular FormulaC18H13F3N4O
Molecular Weight358.32 g/mol
Exact Mass358.10
IUPAC Name3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILESNC(=O)c1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C18H13F3N4O/c19-18(20,21)15-7-8-23-17(25-15)24-14-6-2-4-12(10-14)11-3-1-5-13(9-11)16(22)26/h1-10H,(H2,22,26)(H,23,24,25)
InChIKeyISZMAJJLGUSGHT-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

1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclopropane-1-carboxamide
CID 118307519
4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenol
CID 129010750
methyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate
CID 90041495
1,1,1,3,3,3-hexafluoro-2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol
CID 118307643
3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid
CID 118092554
1-methyl-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridin-2-one
CID 118092635
[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methanol
CID 154462205
3-[(4-aminopyrimidin-2-yl)amino]benzamide
CID 107811877
methyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate
CID 90041912
N-[3-(aminomethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 64586478
tert-butyl-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]carbamic acid
CID 67244593
N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 157362414

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide (CID 129010764) is 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide is NC(=O)c1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is ISZMAJJLGUSGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O/c19-18(20,21)15-7-8-23-17(25-15)24-14-6-2-4-12(10-14)11-3-1-5-13(9-11)16(22)26/h1-10H,(H2,22,26)(H,23,24,25).
What are the key properties of 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide?
3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]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-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 129010764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).