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

C18H13F4N5O — CID 51033790

IUPAC3-fluoro-5-[methyl(pyrimidin-5-yl)amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN(c1cncnc1)c1cc(F)cc(C(=O)Nc2cc(C(F)(F)F)ccn2)c1
InChIInChI=1S/C18H13F4N5O/c1-27(15-8-23-10-24-9-15)14-5-11(4-13(19)7-14)17(28)26-16-6-12(2-3-25-16)18(20,21)22/h2-10H,1H3,(H,25,26,28)
InChIKeyRZBOWEAEQMTKMQ-UHFFFAOYSA-N
MW391.33 g/mol
LogP4.05
Rot. Bonds4

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

3-fluoro-5-[methyl(pyrimidin-5-yl)amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 51033790) has the molecular formula C18H13F4N5O and a molecular weight of 391.33 g/mol. Its IUPAC name is 3-fluoro-5-[methyl(pyrimidin-5-yl)amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-fluoro-5-[methyl(pyrimidin-5-yl)amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID51033790
Molecular FormulaC18H13F4N5O
Molecular Weight391.33 g/mol
Exact Mass391.11
IUPAC Name3-fluoro-5-[methyl(pyrimidin-5-yl)amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN(c1cncnc1)c1cc(F)cc(C(=O)Nc2cc(C(F)(F)F)ccn2)c1
InChIInChI=1S/C18H13F4N5O/c1-27(15-8-23-10-24-9-15)14-5-11(4-13(19)7-14)17(28)26-16-6-12(2-3-25-16)18(20,21)22/h2-10H,1H3,(H,25,26,28)
InChIKeyRZBOWEAEQMTKMQ-UHFFFAOYSA-N
XLogP4.05
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 70790724
4-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623339
3-N-[4-(trifluoromethyl)-2-pyridinyl]benzene-1,3-dicarboxamide
CID 90303181
[4-(trifluoromethyl)-2-pyridinyl]carbamic acid
CID 67479537
2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-3-carboxamide
CID 99819940
4-bromo-3-(1,1-difluoroethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 86727855
2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 141350962
2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide
CID 99819963
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71226188
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-5-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58711912
imidazo[1,5-a]pyrazine;N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 157412726
3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid
CID 122089428

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[methyl(pyrimidin-5-yl)amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 3-fluoro-5-[methyl(pyrimidin-5-yl)amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 51033790) is 3-fluoro-5-[methyl(pyrimidin-5-yl)amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-fluoro-5-[methyl(pyrimidin-5-yl)amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-fluoro-5-[methyl(pyrimidin-5-yl)amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CN(c1cncnc1)c1cc(F)cc(C(=O)Nc2cc(C(F)(F)F)ccn2)c1.
What is the InChIKey of 3-fluoro-5-[methyl(pyrimidin-5-yl)amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is RZBOWEAEQMTKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N5O/c1-27(15-8-23-10-24-9-15)14-5-11(4-13(19)7-14)17(28)26-16-6-12(2-3-25-16)18(20,21)22/h2-10H,1H3,(H,25,26,28).
What are the key properties of 3-fluoro-5-[methyl(pyrimidin-5-yl)amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
3-fluoro-5-[methyl(pyrimidin-5-yl)amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 391.33 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[methyl(pyrimidin-5-yl)amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 51033790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).