2-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)-2-pyridinyl]benzamide

C22H20F3N3O2 — CID 140568609

IUPAC2-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(-c2cc(-c3ncccc3C(F)(F)F)cc(C(N)=O)c2[C@H](C)CO)nc1
InChIInChI=1S/C22H20F3N3O2/c1-12-5-6-18(28-10-12)15-8-14(9-16(21(26)30)19(15)13(2)11-29)20-17(22(23,24)25)4-3-7-27-20/h3-10,13,29H,11H2,1-2H3,(H2,26,30)/t13-/m1/s1
InChIKeyZQEZOHFITWCPFO-CYBMUJFWSA-N
MW415.42 g/mol
LogP4.33
Rot. Bonds5

About 2-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)-2-pyridinyl]benzamide

2-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 140568609) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID140568609
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name2-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(-c2cc(-c3ncccc3C(F)(F)F)cc(C(N)=O)c2[C@H](C)CO)nc1
InChIInChI=1S/C22H20F3N3O2/c1-12-5-6-18(28-10-12)15-8-14(9-16(21(26)30)19(15)13(2)11-29)20-17(22(23,24)25)4-3-7-27-20/h3-10,13,29H,11H2,1-2H3,(H2,26,30)/t13-/m1/s1
InChIKeyZQEZOHFITWCPFO-CYBMUJFWSA-N
XLogP4.33
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 2-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)-2-pyridinyl]benzamide (CID 140568609) is 2-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 2-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1ccc(-c2cc(-c3ncccc3C(F)(F)F)cc(C(N)=O)c2[C@H](C)CO)nc1.
What is the InChIKey of 2-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is ZQEZOHFITWCPFO-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-12-5-6-18(28-10-12)15-8-14(9-16(21(26)30)19(15)13(2)11-29)20-17(22(23,24)25)4-3-7-27-20/h3-10,13,29H,11H2,1-2H3,(H2,26,30)/t13-/m1/s1.
What are the key properties of 2-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)-2-pyridinyl]benzamide?
2-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 415.42 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-hydroxypropan-2-yl]-3-(5-methyl-2-pyridinyl)-5-[3-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 140568609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).