3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide

C21H16F6N4O2 — CID 59539601

IUPAC3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3cnc(C(F)(F)F)nc3)cc(C(O)C(F)(F)F)c2)nc1
InChIInChI=1S/C21H16F6N4O2/c1-11-2-3-16(28-7-11)13-4-14(17(32)20(22,23)24)6-15(5-13)18(33)29-8-12-9-30-19(31-10-12)21(25,26)27/h2-7,9-10,17,32H,8H2,1H3,(H,29,33)
InChIKeyPBHKCMGMKUXQFB-UHFFFAOYSA-N
MW470.37 g/mol
LogP4.39
Rot. Bonds5

About 3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide

3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide (PubChem CID 59539601) has the molecular formula C21H16F6N4O2 and a molecular weight of 470.37 g/mol. Its IUPAC name is 3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
PubChem CID59539601
Molecular FormulaC21H16F6N4O2
Molecular Weight470.37 g/mol
Exact Mass470.12
IUPAC Name3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3cnc(C(F)(F)F)nc3)cc(C(O)C(F)(F)F)c2)nc1
InChIInChI=1S/C21H16F6N4O2/c1-11-2-3-16(28-7-11)13-4-14(17(32)20(22,23)24)6-15(5-13)18(33)29-8-12-9-30-19(31-10-12)21(25,26)27/h2-7,9-10,17,32H,8H2,1H3,(H,29,33)
InChIKeyPBHKCMGMKUXQFB-UHFFFAOYSA-N
XLogP4.39
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
The IUPAC name of 3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide (CID 59539601) is 3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide.
What is the SMILES notation for 3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
The canonical SMILES for 3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide is Cc1ccc(-c2cc(C(=O)NCc3cnc(C(F)(F)F)nc3)cc(C(O)C(F)(F)F)c2)nc1.
What is the InChIKey of 3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
The InChIKey is PBHKCMGMKUXQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O2/c1-11-2-3-16(28-7-11)13-4-14(17(32)20(22,23)24)6-15(5-13)18(33)29-8-12-9-30-19(31-10-12)21(25,26)27/h2-7,9-10,17,32H,8H2,1H3,(H,29,33).
What are the key properties of 3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide?
3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide has a molecular weight of 470.37 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide is sourced from PubChem (CID 59539601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).