N-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C25H17F6N5O2 — CID 71602990

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C25H17F6N5O2/c1-38-21-5-4-14(9-20(21)36-23-33-8-6-19(35-23)15-3-2-7-32-13-15)22(37)34-18-11-16(24(26,27)28)10-17(12-18)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36)
InChIKeyQNZDRYOKNQYWKJ-UHFFFAOYSA-N
MW533.43 g/mol
LogP6.58
Rot. Bonds6

About N-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 71602990) has the molecular formula C25H17F6N5O2 and a molecular weight of 533.43 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID71602990
Molecular FormulaC25H17F6N5O2
Molecular Weight533.43 g/mol
Exact Mass533.13
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C25H17F6N5O2/c1-38-21-5-4-14(9-20(21)36-23-33-8-6-19(35-23)15-3-2-7-32-13-15)22(37)34-18-11-16(24(26,27)28)10-17(12-18)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36)
InChIKeyQNZDRYOKNQYWKJ-UHFFFAOYSA-N
XLogP6.58
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.43
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Narmafotinib
CID 60162119
p-(18F)MPPF
CID 5352127
4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
Pyridinyl pyrimidine 40
CID 11655925
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
N-(2-methoxy-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108988
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108991
2-(Methylamino)pyrimidine 58
CID 16108997
1-Methyl-5-(2-{[5-(4-Methylpiperazin-1-Yl)-2-(Trifluoromethoxy)phenyl]amino}pyrimidin-4-Yl)-1h-Pyrrole-3-Carboxamide
CID 54759168
US11866436, Example 7
CID 164914982
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 16086104
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 72724930

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 71602990) is N-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is COc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is QNZDRYOKNQYWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N5O2/c1-38-21-5-4-14(9-20(21)36-23-33-8-6-19(35-23)15-3-2-7-32-13-15)22(37)34-18-11-16(24(26,27)28)10-17(12-18)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 533.43 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 71602990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).