3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide

C23H22F3N3O3 — CID 71540613

IUPAC3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide
SMILESCOC[C@H](C)Oc1cc(/C=C/c2cc(F)cc(F)c2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H22F3N3O3/c1-14(13-31-3)32-19-9-15(4-5-16-10-18(24)12-20(25)22(16)26)8-17(11-19)23(30)27-21-6-7-29(2)28-21/h4-12,14H,13H2,1-3H3,(H,27,28,30)/b5-4+/t14-/m0/s1
InChIKeyKCZDZHSVMLJCGN-NNTXTVRGSA-N
MW445.44 g/mol
LogP4.67
Rot. Bonds8

About 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide

3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide (PubChem CID 71540613) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide.

Molecular Properties

Compound Name3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide
PubChem CID71540613
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide
SMILESCOC[C@H](C)Oc1cc(/C=C/c2cc(F)cc(F)c2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H22F3N3O3/c1-14(13-31-3)32-19-9-15(4-5-16-10-18(24)12-20(25)22(16)26)8-17(11-19)23(30)27-21-6-7-29(2)28-21/h4-12,14H,13H2,1-3H3,(H,27,28,30)/b5-4+/t14-/m0/s1
InChIKeyKCZDZHSVMLJCGN-NNTXTVRGSA-N
XLogP4.67
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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CID 997438
4-[(2-chlorophenoxy)methyl]-N-[1-(2-fluorobenzyl)-1H-pyrazol-3-yl]benzamide
CID 999249
N-(1-benzyl-1H-pyrazol-4-yl)-3-ethoxybenzamide
CID 1223790
N-[1-(3-methylbenzyl)-1H-pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 1510954
4-[(2-chlorophenoxy)methyl]-N-[1-(2,3,5,6-tetrafluorobenzyl)-1H-pyrazol-3-yl]benzamide
CID 1767806
3-[2-(2-methoxyphenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67305655
3-[2-(4-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67305810
3-[2-(2,4-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67306982
3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67307127
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2-nitrophenyl)ethenyl]benzamide
CID 71540507
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(3-nitrophenyl)ethenyl]benzamide
CID 71540508

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide?
The IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide (CID 71540613) is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide.
What is the SMILES notation for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide?
The canonical SMILES for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide is COC[C@H](C)Oc1cc(/C=C/c2cc(F)cc(F)c2F)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide?
The InChIKey is KCZDZHSVMLJCGN-NNTXTVRGSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-14(13-31-3)32-19-9-15(4-5-16-10-18(24)12-20(25)22(16)26)8-17(11-19)23(30)27-21-6-7-29(2)28-21/h4-12,14H,13H2,1-3H3,(H,27,28,30)/b5-4+/t14-/m0/s1.
What are the key properties of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide?
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide has a molecular weight of 445.44 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide is sourced from PubChem (CID 71540613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).