1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C21H25F3N2O2 — CID 159563312

IUPAC1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1c(C(=O)Cc2cccc(C(F)(F)F)c2)ccn1CCCN1CCOCC1
InChIInChI=1S/C21H25F3N2O2/c1-16-19(6-9-26(16)8-3-7-25-10-12-28-13-11-25)20(27)15-17-4-2-5-18(14-17)21(22,23)24/h2,4-6,9,14H,3,7-8,10-13,15H2,1H3
InChIKeyMGWWDSUSFUVGQP-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.96
Rot. Bonds7

About 1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 159563312) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID159563312
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1c(C(=O)Cc2cccc(C(F)(F)F)c2)ccn1CCCN1CCOCC1
InChIInChI=1S/C21H25F3N2O2/c1-16-19(6-9-26(16)8-3-7-25-10-12-28-13-11-25)20(27)15-17-4-2-5-18(14-17)21(22,23)24/h2,4-6,9,14H,3,7-8,10-13,15H2,1H3
InChIKeyMGWWDSUSFUVGQP-UHFFFAOYSA-N
XLogP3.96
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 159563312) is 1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is Cc1c(C(=O)Cc2cccc(C(F)(F)F)c2)ccn1CCCN1CCOCC1.
What is the InChIKey of 1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is MGWWDSUSFUVGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-16-19(6-9-26(16)8-3-7-25-10-12-28-13-11-25)20(27)15-17-4-2-5-18(14-17)21(22,23)24/h2,4-6,9,14H,3,7-8,10-13,15H2,1H3.
What are the key properties of 1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 394.44 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159563312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).