(2,2-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrrol-2-yl]methanone

C23H26F4N2O3 — CID 122584860

IUPAC(2,2-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrrol-2-yl]methanone
SMILESCC1(C)CN(C(=O)c2c(-c3ccc(F)cc3)cc(C(F)(F)F)n2CC2CCCO2)CCO1
InChIInChI=1S/C23H26F4N2O3/c1-22(2)14-28(9-11-32-22)21(30)20-18(15-5-7-16(24)8-6-15)12-19(23(25,26)27)29(20)13-17-4-3-10-31-17/h5-8,12,17H,3-4,9-11,13-14H2,1-2H3
InChIKeySKWOSJAFVUXIGN-UHFFFAOYSA-N
MW454.46 g/mol
LogP4.74
Rot. Bonds4

About (2,2-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrrol-2-yl]methanone

(2,2-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrrol-2-yl]methanone (PubChem CID 122584860) has the molecular formula C23H26F4N2O3 and a molecular weight of 454.46 g/mol. Its IUPAC name is (2,2-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(2,2-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrrol-2-yl]methanone
PubChem CID122584860
Molecular FormulaC23H26F4N2O3
Molecular Weight454.46 g/mol
Exact Mass454.19
IUPAC Name(2,2-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrrol-2-yl]methanone
SMILESCC1(C)CN(C(=O)c2c(-c3ccc(F)cc3)cc(C(F)(F)F)n2CC2CCCO2)CCO1
InChIInChI=1S/C23H26F4N2O3/c1-22(2)14-28(9-11-32-22)21(30)20-18(15-5-7-16(24)8-6-15)12-19(23(25,26)27)29(20)13-17-4-3-10-31-17/h5-8,12,17H,3-4,9-11,13-14H2,1-2H3
InChIKeySKWOSJAFVUXIGN-UHFFFAOYSA-N
XLogP4.74
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrrol-2-yl]methanone?
The IUPAC name of (2,2-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrrol-2-yl]methanone (CID 122584860) is (2,2-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrrol-2-yl]methanone.
What is the SMILES notation for (2,2-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrrol-2-yl]methanone?
The canonical SMILES for (2,2-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrrol-2-yl]methanone is CC1(C)CN(C(=O)c2c(-c3ccc(F)cc3)cc(C(F)(F)F)n2CC2CCCO2)CCO1.
What is the InChIKey of (2,2-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrrol-2-yl]methanone?
The InChIKey is SKWOSJAFVUXIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N2O3/c1-22(2)14-28(9-11-32-22)21(30)20-18(15-5-7-16(24)8-6-15)12-19(23(25,26)27)29(20)13-17-4-3-10-31-17/h5-8,12,17H,3-4,9-11,13-14H2,1-2H3.
What are the key properties of (2,2-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrrol-2-yl]methanone?
(2,2-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrrol-2-yl]methanone has a molecular weight of 454.46 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 122584860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).