1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C21H27F3N2O2 — CID 71885729

IUPAC1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCC1CN(CC2CCCN2C(=O)C=Cc2ccc(C(F)(F)F)cc2)CC(C)O1
InChIInChI=1S/C21H27F3N2O2/c1-15-12-25(13-16(2)28-15)14-19-4-3-11-26(19)20(27)10-7-17-5-8-18(9-6-17)21(22,23)24/h5-10,15-16,19H,3-4,11-14H2,1-2H3
InChIKeyCYRNHZVBSMQEHF-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.82
Rot. Bonds4

About 1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 71885729) has the molecular formula C21H27F3N2O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID71885729
Molecular FormulaC21H27F3N2O2
Molecular Weight396.45 g/mol
Exact Mass396.20
IUPAC Name1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCC1CN(CC2CCCN2C(=O)C=Cc2ccc(C(F)(F)F)cc2)CC(C)O1
InChIInChI=1S/C21H27F3N2O2/c1-15-12-25(13-16(2)28-15)14-19-4-3-11-26(19)20(27)10-7-17-5-8-18(9-6-17)21(22,23)24/h5-10,15-16,19H,3-4,11-14H2,1-2H3
InChIKeyCYRNHZVBSMQEHF-UHFFFAOYSA-N
XLogP3.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 71885729) is 1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is CC1CN(CC2CCCN2C(=O)C=Cc2ccc(C(F)(F)F)cc2)CC(C)O1.
What is the InChIKey of 1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is CYRNHZVBSMQEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O2/c1-15-12-25(13-16(2)28-15)14-19-4-3-11-26(19)20(27)10-7-17-5-8-18(9-6-17)21(22,23)24/h5-10,15-16,19H,3-4,11-14H2,1-2H3.
What are the key properties of 1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 396.45 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 71885729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).