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

C23H24F3N3O3 — CID 71540727

IUPAC3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(2,3,5-trifluorophenyl)ethyl]benzamide
SMILESCOC[C@H](C)Oc1cc(CCc2cc(F)cc(F)c2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H24F3N3O3/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/h6-12,14H,4-5,13H2,1-3H3,(H,27,28,30)/t14-/m0/s1
InChIKeyKMYQYKGQDBBGMY-AWEZNQCLSA-N
MW447.46 g/mol
LogP4.29
Rot. Bonds9

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

3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(2,3,5-trifluorophenyl)ethyl]benzamide (PubChem CID 71540727) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(2,3,5-trifluorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(2,3,5-trifluorophenyl)ethyl]benzamide
PubChem CID71540727
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(2,3,5-trifluorophenyl)ethyl]benzamide
SMILESCOC[C@H](C)Oc1cc(CCc2cc(F)cc(F)c2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H24F3N3O3/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/h6-12,14H,4-5,13H2,1-3H3,(H,27,28,30)/t14-/m0/s1
InChIKeyKMYQYKGQDBBGMY-AWEZNQCLSA-N
XLogP4.29
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(2,3,5-trifluorophenyl)ethyl]benzamide?
The IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(2,3,5-trifluorophenyl)ethyl]benzamide (CID 71540727) is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(2,3,5-trifluorophenyl)ethyl]benzamide.
What is the SMILES notation for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(2,3,5-trifluorophenyl)ethyl]benzamide?
The canonical SMILES for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(2,3,5-trifluorophenyl)ethyl]benzamide is COC[C@H](C)Oc1cc(CCc2cc(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-[2-(2,3,5-trifluorophenyl)ethyl]benzamide?
The InChIKey is KMYQYKGQDBBGMY-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24F3N3O3/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/h6-12,14H,4-5,13H2,1-3H3,(H,27,28,30)/t14-/m0/s1.
What are the key properties of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(2,3,5-trifluorophenyl)ethyl]benzamide?
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-(2,3,5-trifluorophenyl)ethyl]benzamide has a molecular weight of 447.46 g/mol, XLogP of 4.29, 9 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-[2-(2,3,5-trifluorophenyl)ethyl]benzamide is sourced from PubChem (CID 71540727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).