3-[4-acetyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C24H24F3N3O5 — CID 58133649

IUPAC3-[4-acetyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(C)=O)cc2C(F)(F)F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C24H24F3N3O5/c1-14(13-33-4)34-18-9-17(23(32)28-22-7-8-30(3)29-22)10-19(12-18)35-21-6-5-16(15(2)31)11-20(21)24(25,26)27/h5-12,14H,13H2,1-4H3,(H,28,29,32)/t14-/m0/s1
InChIKeyBVCPYQPANWPSII-AWEZNQCLSA-N
MW491.47 g/mol
LogP5.10
Rot. Bonds9

About 3-[4-acetyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[4-acetyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 58133649) has the molecular formula C24H24F3N3O5 and a molecular weight of 491.47 g/mol. Its IUPAC name is 3-[4-acetyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[4-acetyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID58133649
Molecular FormulaC24H24F3N3O5
Molecular Weight491.47 g/mol
Exact Mass491.17
IUPAC Name3-[4-acetyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(C)=O)cc2C(F)(F)F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C24H24F3N3O5/c1-14(13-33-4)34-18-9-17(23(32)28-22-7-8-30(3)29-22)10-19(12-18)35-21-6-5-16(15(2)31)11-20(21)24(25,26)27/h5-12,14H,13H2,1-4H3,(H,28,29,32)/t14-/m0/s1
InChIKeyBVCPYQPANWPSII-AWEZNQCLSA-N
XLogP5.10
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-acetyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[4-acetyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 58133649) is 3-[4-acetyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[4-acetyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[4-acetyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is COC[C@H](C)Oc1cc(Oc2ccc(C(C)=O)cc2C(F)(F)F)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[4-acetyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is BVCPYQPANWPSII-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H24F3N3O5/c1-14(13-33-4)34-18-9-17(23(32)28-22-7-8-30(3)29-22)10-19(12-18)35-21-6-5-16(15(2)31)11-20(21)24(25,26)27/h5-12,14H,13H2,1-4H3,(H,28,29,32)/t14-/m0/s1.
What are the key properties of 3-[4-acetyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-[4-acetyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 491.47 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-acetyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 58133649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).