3-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide

C28H27F3N6O2 — CID 118393335

IUPAC3-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CCN4CCOCC4)nc3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C28H27F3N6O2/c1-36-11-9-23(35-36)21-17-20(7-8-22(21)28(29,30)31)27(38)33-24-18-32-25(10-12-37-13-15-39-16-14-37)34-26(24)19-5-3-2-4-6-19/h2-9,11,17-18H,10,12-16H2,1H3,(H,33,38)
InChIKeyZOZLJXZFANCABX-UHFFFAOYSA-N
MW536.56 g/mol
LogP4.69
Rot. Bonds7

About 3-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide

3-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118393335) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is 3-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
PubChem CID118393335
Molecular FormulaC28H27F3N6O2
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC Name3-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CCN4CCOCC4)nc3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C28H27F3N6O2/c1-36-11-9-23(35-36)21-17-20(7-8-22(21)28(29,30)31)27(38)33-24-18-32-25(10-12-37-13-15-39-16-14-37)34-26(24)19-5-3-2-4-6-19/h2-9,11,17-18H,10,12-16H2,1H3,(H,33,38)
InChIKeyZOZLJXZFANCABX-UHFFFAOYSA-N
XLogP4.69
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 118393335) is 3-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CCN4CCOCC4)nc3-c3ccccc3)ccc2C(F)(F)F)n1.
What is the InChIKey of 3-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is ZOZLJXZFANCABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-36-11-9-23(35-36)21-17-20(7-8-22(21)28(29,30)31)27(38)33-24-18-32-25(10-12-37-13-15-39-16-14-37)34-26(24)19-5-3-2-4-6-19/h2-9,11,17-18H,10,12-16H2,1H3,(H,33,38).
What are the key properties of 3-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
3-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 536.56 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-3-yl)-N-[2-(2-morpholin-4-ylethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).