3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide

C31H30F3N5O3 — CID 58396771

IUPAC3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide
SMILESCCc1nccc(-c2cccnc2Oc2cccc(C(=O)Nc3cc(OC[C@@H]4CCCN4C)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C31H30F3N5O3/c1-3-28-35-13-11-27(38-28)26-10-5-12-36-30(26)42-24-9-4-7-20(15-24)29(40)37-22-16-21(31(32,33)34)17-25(18-22)41-19-23-8-6-14-39(23)2/h4-5,7,9-13,15-18,23H,3,6,8,14,19H2,1-2H3,(H,37,40)/t23-/m0/s1
InChIKeyCUJXGMZOBOHTPO-QHCPKHFHSA-N
MW577.61 g/mol
LogP6.64
Rot. Bonds9

About 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide

3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58396771) has the molecular formula C31H30F3N5O3 and a molecular weight of 577.61 g/mol. Its IUPAC name is 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58396771
Molecular FormulaC31H30F3N5O3
Molecular Weight577.61 g/mol
Exact Mass577.23
IUPAC Name3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide
SMILESCCc1nccc(-c2cccnc2Oc2cccc(C(=O)Nc3cc(OC[C@@H]4CCCN4C)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C31H30F3N5O3/c1-3-28-35-13-11-27(38-28)26-10-5-12-36-30(26)42-24-9-4-7-20(15-24)29(40)37-22-16-21(31(32,33)34)17-25(18-22)41-19-23-8-6-14-39(23)2/h4-5,7,9-13,15-18,23H,3,6,8,14,19H2,1-2H3,(H,37,40)/t23-/m0/s1
InChIKeyCUJXGMZOBOHTPO-QHCPKHFHSA-N
XLogP6.64
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide (CID 58396771) is 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide is CCc1nccc(-c2cccnc2Oc2cccc(C(=O)Nc3cc(OC[C@@H]4CCCN4C)cc(C(F)(F)F)c3)c2)n1.
What is the InChIKey of 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is CUJXGMZOBOHTPO-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H30F3N5O3/c1-3-28-35-13-11-27(38-28)26-10-5-12-36-30(26)42-24-9-4-7-20(15-24)29(40)37-22-16-21(31(32,33)34)17-25(18-22)41-19-23-8-6-14-39(23)2/h4-5,7,9-13,15-18,23H,3,6,8,14,19H2,1-2H3,(H,37,40)/t23-/m0/s1.
What are the key properties of 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?
3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 577.61 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58396771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).