3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C23H26FN3O3 — CID 67307127

IUPAC3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(CCc2ccccc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H26FN3O3/c1-16(15-29-3)30-20-13-17(8-9-18-6-4-5-7-21(18)24)12-19(14-20)23(28)25-22-10-11-27(2)26-22/h4-7,10-14,16H,8-9,15H2,1-3H3,(H,25,26,28)/t16-/m0/s1
InChIKeyAJKXOMWNNCXGFY-INIZCTEOSA-N
MW411.48 g/mol
LogP4.01
Rot. Bonds9

About 3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 67307127) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID67307127
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(CCc2ccccc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H26FN3O3/c1-16(15-29-3)30-20-13-17(8-9-18-6-4-5-7-21(18)24)12-19(14-20)23(28)25-22-10-11-27(2)26-22/h4-7,10-14,16H,8-9,15H2,1-3H3,(H,25,26,28)/t16-/m0/s1
InChIKeyAJKXOMWNNCXGFY-INIZCTEOSA-N
XLogP4.01
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 67307127) is 3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is COC[C@H](C)Oc1cc(CCc2ccccc2F)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is AJKXOMWNNCXGFY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-16(15-29-3)30-20-13-17(8-9-18-6-4-5-7-21(18)24)12-19(14-20)23(28)25-22-10-11-27(2)26-22/h4-7,10-14,16H,8-9,15H2,1-3H3,(H,25,26,28)/t16-/m0/s1.
What are the key properties of 3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 411.48 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 67307127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).