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

C24H31F3N2O — CID 23453796

IUPAC2,6-dimethyl-4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine
SMILESCC1CN(C2=NC3(CC2)C2CCC(C2)C3(C)c2ccc(C(F)(F)F)cc2)CC(C)O1
InChIInChI=1S/C24H31F3N2O/c1-15-13-29(14-16(2)30-15)21-10-11-23(28-21)20-9-8-19(12-20)22(23,3)17-4-6-18(7-5-17)24(25,26)27/h4-7,15-16,19-20H,8-14H2,1-3H3
InChIKeyCKBLPEXKJFJWQY-UHFFFAOYSA-N
MW420.52 g/mol
LogP5.43
Rot. Bonds1

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

2,6-dimethyl-4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine (PubChem CID 23453796) has the molecular formula C24H31F3N2O and a molecular weight of 420.52 g/mol. Its IUPAC name is 2,6-dimethyl-4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine.

Molecular Properties

Compound Name2,6-dimethyl-4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine
PubChem CID23453796
Molecular FormulaC24H31F3N2O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name2,6-dimethyl-4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine
SMILESCC1CN(C2=NC3(CC2)C2CCC(C2)C3(C)c2ccc(C(F)(F)F)cc2)CC(C)O1
InChIInChI=1S/C24H31F3N2O/c1-15-13-29(14-16(2)30-15)21-10-11-23(28-21)20-9-8-19(12-20)22(23,3)17-4-6-18(7-5-17)24(25,26)27/h4-7,15-16,19-20H,8-14H2,1-3H3
InChIKeyCKBLPEXKJFJWQY-UHFFFAOYSA-N
XLogP5.43
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.43
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-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine?
The IUPAC name of 2,6-dimethyl-4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine (CID 23453796) is 2,6-dimethyl-4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine.
What is the SMILES notation for 2,6-dimethyl-4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine?
The canonical SMILES for 2,6-dimethyl-4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine is CC1CN(C2=NC3(CC2)C2CCC(C2)C3(C)c2ccc(C(F)(F)F)cc2)CC(C)O1.
What is the InChIKey of 2,6-dimethyl-4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine?
The InChIKey is CKBLPEXKJFJWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N2O/c1-15-13-29(14-16(2)30-15)21-10-11-23(28-21)20-9-8-19(12-20)22(23,3)17-4-6-18(7-5-17)24(25,26)27/h4-7,15-16,19-20H,8-14H2,1-3H3.
What are the key properties of 2,6-dimethyl-4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine?
2,6-dimethyl-4-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine has a molecular weight of 420.52 g/mol, XLogP of 5.43, 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-[2'-methyl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,3'-bicyclo[2.2.1]heptane]-2-yl]morpholine is sourced from PubChem (CID 23453796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).