[3-(4-ethylphenyl)-5-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone

C28H31F3N4O2 — CID 141241368

IUPAC[3-(4-ethylphenyl)-5-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCCc1ccc(C2CC(c3cc(-c4cccc(C(F)(F)F)c4)n[nH]3)CN(C(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C28H31F3N4O2/c1-2-19-6-8-20(9-7-19)22-14-23(18-35(17-22)27(36)34-10-12-37-13-11-34)26-16-25(32-33-26)21-4-3-5-24(15-21)28(29,30)31/h3-9,15-16,22-23H,2,10-14,17-18H2,1H3,(H,32,33)
InChIKeyIEBUQOZYEGQAJP-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.68
Rot. Bonds4

About [3-(4-ethylphenyl)-5-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone

[3-(4-ethylphenyl)-5-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 141241368) has the molecular formula C28H31F3N4O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is [3-(4-ethylphenyl)-5-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(4-ethylphenyl)-5-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID141241368
Molecular FormulaC28H31F3N4O2
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC Name[3-(4-ethylphenyl)-5-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCCc1ccc(C2CC(c3cc(-c4cccc(C(F)(F)F)c4)n[nH]3)CN(C(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C28H31F3N4O2/c1-2-19-6-8-20(9-7-19)22-14-23(18-35(17-22)27(36)34-10-12-37-13-11-34)26-16-25(32-33-26)21-4-3-5-24(15-21)28(29,30)31/h3-9,15-16,22-23H,2,10-14,17-18H2,1H3,(H,32,33)
InChIKeyIEBUQOZYEGQAJP-UHFFFAOYSA-N
XLogP5.68
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenyl)-5-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-(4-ethylphenyl)-5-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone (CID 141241368) is [3-(4-ethylphenyl)-5-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-(4-ethylphenyl)-5-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-(4-ethylphenyl)-5-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone is CCc1ccc(C2CC(c3cc(-c4cccc(C(F)(F)F)c4)n[nH]3)CN(C(=O)N3CCOCC3)C2)cc1.
What is the InChIKey of [3-(4-ethylphenyl)-5-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is IEBUQOZYEGQAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2/c1-2-19-6-8-20(9-7-19)22-14-23(18-35(17-22)27(36)34-10-12-37-13-11-34)26-16-25(32-33-26)21-4-3-5-24(15-21)28(29,30)31/h3-9,15-16,22-23H,2,10-14,17-18H2,1H3,(H,32,33).
What are the key properties of [3-(4-ethylphenyl)-5-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone?
[3-(4-ethylphenyl)-5-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 512.58 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenyl)-5-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 141241368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).