N-[4-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide

C31H31F3N6O2 — CID 58397308

IUPACN-[4-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCc1nccc(-c2cc(N3CCN(C)CC3)cnc2Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2C)n1
InChIInChI=1S/C31H31F3N6O2/c1-4-28-35-11-10-26(38-28)25-18-24(40-14-12-39(3)13-15-40)19-36-30(25)42-27-9-8-23(16-20(27)2)37-29(41)21-6-5-7-22(17-21)31(32,33)34/h5-11,16-19H,4,12-15H2,1-3H3,(H,37,41)
InChIKeyHJJDZTIHJAVYQL-UHFFFAOYSA-N
MW576.62 g/mol
LogP6.22
Rot. Bonds7

About N-[4-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide

N-[4-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58397308) has the molecular formula C31H31F3N6O2 and a molecular weight of 576.62 g/mol. Its IUPAC name is N-[4-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID58397308
Molecular FormulaC31H31F3N6O2
Molecular Weight576.62 g/mol
Exact Mass576.25
IUPAC NameN-[4-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCc1nccc(-c2cc(N3CCN(C)CC3)cnc2Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2C)n1
InChIInChI=1S/C31H31F3N6O2/c1-4-28-35-11-10-26(38-28)25-18-24(40-14-12-39(3)13-15-40)19-36-30(25)42-27-9-8-23(16-20(27)2)37-29(41)21-6-5-7-22(17-21)31(32,33)34/h5-11,16-19H,4,12-15H2,1-3H3,(H,37,41)
InChIKeyHJJDZTIHJAVYQL-UHFFFAOYSA-N
XLogP6.22
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
5-(2-(2-aminopyrimidin-5-yl)ethynyl)-2-methoxy-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 11620207
4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
N-(2-methoxy-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108988
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990
4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108995
2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 58
CID 16108997
4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108998

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide (CID 58397308) is N-[4-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide is CCc1nccc(-c2cc(N3CCN(C)CC3)cnc2Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2C)n1.
What is the InChIKey of N-[4-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HJJDZTIHJAVYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O2/c1-4-28-35-11-10-26(38-28)25-18-24(40-14-12-39(3)13-15-40)19-36-30(25)42-27-9-8-23(16-20(27)2)37-29(41)21-6-5-7-22(17-21)31(32,33)34/h5-11,16-19H,4,12-15H2,1-3H3,(H,37,41).
What are the key properties of N-[4-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[4-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 576.62 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58397308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).