2,6-dimethyl-4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine

C23H29F3N2O — CID 23453666

IUPAC2,6-dimethyl-4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine
SMILESCC1CN(C2=NC3(CC2)C2CCC(C2)C3c2ccc(C(F)(F)F)cc2)CC(C)O1
InChIInChI=1S/C23H29F3N2O/c1-14-12-28(13-15(2)29-14)20-9-10-22(27-20)19-8-5-17(11-19)21(22)16-3-6-18(7-4-16)23(24,25)26/h3-4,6-7,14-15,17,19,21H,5,8-13H2,1-2H3
InChIKeyDPBXGKMPOCFWOK-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.26
Rot. Bonds1

About 2,6-dimethyl-4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine

2,6-dimethyl-4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine (PubChem CID 23453666) has the molecular formula C23H29F3N2O and a molecular weight of 406.49 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine.

Molecular Properties

Compound Name2,6-dimethyl-4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine
PubChem CID23453666
Molecular FormulaC23H29F3N2O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name2,6-dimethyl-4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine
SMILESCC1CN(C2=NC3(CC2)C2CCC(C2)C3c2ccc(C(F)(F)F)cc2)CC(C)O1
InChIInChI=1S/C23H29F3N2O/c1-14-12-28(13-15(2)29-14)20-9-10-22(27-20)19-8-5-17(11-19)21(22)16-3-6-18(7-4-16)23(24,25)26/h3-4,6-7,14-15,17,19,21H,5,8-13H2,1-2H3
InChIKeyDPBXGKMPOCFWOK-UHFFFAOYSA-N
XLogP5.26
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine?
The IUPAC name of 2,6-dimethyl-4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine (CID 23453666) is 2,6-dimethyl-4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine.
What is the SMILES notation for 2,6-dimethyl-4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine?
The canonical SMILES for 2,6-dimethyl-4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine is CC1CN(C2=NC3(CC2)C2CCC(C2)C3c2ccc(C(F)(F)F)cc2)CC(C)O1.
What is the InChIKey of 2,6-dimethyl-4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine?
The InChIKey is DPBXGKMPOCFWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O/c1-14-12-28(13-15(2)29-14)20-9-10-22(27-20)19-8-5-17(11-19)21(22)16-3-6-18(7-4-16)23(24,25)26/h3-4,6-7,14-15,17,19,21H,5,8-13H2,1-2H3.
What are the key properties of 2,6-dimethyl-4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine?
2,6-dimethyl-4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine has a molecular weight of 406.49 g/mol, XLogP of 5.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine is sourced from PubChem (CID 23453666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).