2'-methyl-5-piperidin-1-yl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]

C23H29F3N2 — CID 23453645

IUPAC2'-methyl-5-piperidin-1-yl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]
SMILESCC1(c2ccc(C(F)(F)F)cc2)C2CCC(C2)C12CCC(N1CCCCC1)=N2
InChIInChI=1S/C23H29F3N2/c1-21(16-5-7-17(8-6-16)23(24,25)26)18-9-10-19(15-18)22(21)12-11-20(27-22)28-13-3-2-4-14-28/h5-8,18-19H,2-4,9-15H2,1H3
InChIKeyBLBFEMJOMVCOQM-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.81
Rot. Bonds1

About 2'-methyl-5-piperidin-1-yl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]

2'-methyl-5-piperidin-1-yl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane] (PubChem CID 23453645) has the molecular formula C23H29F3N2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2'-methyl-5-piperidin-1-yl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane].

Molecular Properties

Compound Name2'-methyl-5-piperidin-1-yl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]
PubChem CID23453645
Molecular FormulaC23H29F3N2
Molecular Weight390.49 g/mol
Exact Mass390.23
IUPAC Name2'-methyl-5-piperidin-1-yl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]
SMILESCC1(c2ccc(C(F)(F)F)cc2)C2CCC(C2)C12CCC(N1CCCCC1)=N2
InChIInChI=1S/C23H29F3N2/c1-21(16-5-7-17(8-6-16)23(24,25)26)18-9-10-19(15-18)22(21)12-11-20(27-22)28-13-3-2-4-14-28/h5-8,18-19H,2-4,9-15H2,1H3
InChIKeyBLBFEMJOMVCOQM-UHFFFAOYSA-N
XLogP5.81
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2'-methyl-5-piperidin-1-yl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]?
The IUPAC name of 2'-methyl-5-piperidin-1-yl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane] (CID 23453645) is 2'-methyl-5-piperidin-1-yl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane].
What is the SMILES notation for 2'-methyl-5-piperidin-1-yl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]?
The canonical SMILES for 2'-methyl-5-piperidin-1-yl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane] is CC1(c2ccc(C(F)(F)F)cc2)C2CCC(C2)C12CCC(N1CCCCC1)=N2.
What is the InChIKey of 2'-methyl-5-piperidin-1-yl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]?
The InChIKey is BLBFEMJOMVCOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2/c1-21(16-5-7-17(8-6-16)23(24,25)26)18-9-10-19(15-18)22(21)12-11-20(27-22)28-13-3-2-4-14-28/h5-8,18-19H,2-4,9-15H2,1H3.
What are the key properties of 2'-methyl-5-piperidin-1-yl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane]?
2'-methyl-5-piperidin-1-yl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane] has a molecular weight of 390.49 g/mol, XLogP of 5.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-methyl-5-piperidin-1-yl-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,3'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 23453645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).