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

C28H31F3N2 — CID 23453768

IUPAC5-(4-phenylpiperidin-1-yl)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,2'-bicyclo[2.2.1]heptane]
SMILESFC(F)(F)c1ccc(C2C3CCC(C3)C23CCC(N2CCC(c4ccccc4)CC2)=N3)cc1
InChIInChI=1S/C28H31F3N2/c29-28(30,31)23-9-6-21(7-10-23)26-22-8-11-24(18-22)27(26)15-12-25(32-27)33-16-13-20(14-17-33)19-4-2-1-3-5-19/h1-7,9-10,20,22,24,26H,8,11-18H2
InChIKeyRAWBIOYWKVUTFC-UHFFFAOYSA-N
MW452.56 g/mol
LogP7.03
Rot. Bonds2

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

5-(4-phenylpiperidin-1-yl)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,2'-bicyclo[2.2.1]heptane] (PubChem CID 23453768) has the molecular formula C28H31F3N2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-(4-phenylpiperidin-1-yl)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,2'-bicyclo[2.2.1]heptane].

Molecular Properties

Compound Name5-(4-phenylpiperidin-1-yl)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,2'-bicyclo[2.2.1]heptane]
PubChem CID23453768
Molecular FormulaC28H31F3N2
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name5-(4-phenylpiperidin-1-yl)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,2'-bicyclo[2.2.1]heptane]
SMILESFC(F)(F)c1ccc(C2C3CCC(C3)C23CCC(N2CCC(c4ccccc4)CC2)=N3)cc1
InChIInChI=1S/C28H31F3N2/c29-28(30,31)23-9-6-21(7-10-23)26-22-8-11-24(18-22)27(26)15-12-25(32-27)33-16-13-20(14-17-33)19-4-2-1-3-5-19/h1-7,9-10,20,22,24,26H,8,11-18H2
InChIKeyRAWBIOYWKVUTFC-UHFFFAOYSA-N
XLogP7.03
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylpiperidin-1-yl)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,2'-bicyclo[2.2.1]heptane]?
The IUPAC name of 5-(4-phenylpiperidin-1-yl)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,2'-bicyclo[2.2.1]heptane] (CID 23453768) is 5-(4-phenylpiperidin-1-yl)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,2'-bicyclo[2.2.1]heptane].
What is the SMILES notation for 5-(4-phenylpiperidin-1-yl)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,2'-bicyclo[2.2.1]heptane]?
The canonical SMILES for 5-(4-phenylpiperidin-1-yl)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,2'-bicyclo[2.2.1]heptane] is FC(F)(F)c1ccc(C2C3CCC(C3)C23CCC(N2CCC(c4ccccc4)CC2)=N3)cc1.
What is the InChIKey of 5-(4-phenylpiperidin-1-yl)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,2'-bicyclo[2.2.1]heptane]?
The InChIKey is RAWBIOYWKVUTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2/c29-28(30,31)23-9-6-21(7-10-23)26-22-8-11-24(18-22)27(26)15-12-25(32-27)33-16-13-20(14-17-33)19-4-2-1-3-5-19/h1-7,9-10,20,22,24,26H,8,11-18H2.
What are the key properties of 5-(4-phenylpiperidin-1-yl)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,2'-bicyclo[2.2.1]heptane]?
5-(4-phenylpiperidin-1-yl)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,2'-bicyclo[2.2.1]heptane] has a molecular weight of 452.56 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylpiperidin-1-yl)-3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-2,2'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 23453768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).