1-[4-[5-(4-methoxyphenyl)-18-(trifluoromethyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-bicyclo[2.2.1]heptane]-5-yl]phenyl]piperidine

C45H40F3NO2 — CID 20721599

IUPAC1-[4-[5-(4-methoxyphenyl)-18-(trifluoromethyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-bicyclo[2.2.1]heptane]-5-yl]phenyl]piperidine
SMILESCOc1ccc(C2(c3ccc(N4CCCCC4)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(C(F)(F)F)cc2C42CC3CCC2C3)cc1
InChIInChI=1S/C45H40F3NO2/c1-50-34-18-13-30(14-19-34)44(29-11-16-33(17-12-29)49-23-5-2-6-24-49)22-21-38-41-40(35-7-3-4-8-36(35)42(38)51-44)37-20-15-32(45(46,47)48)26-39(37)43(41)27-28-9-10-31(43)25-28/h3-4,7-8,11-22,26,28,31H,2,5-6,9-10,23-25,27H2,1H3
InChIKeyXSGFVVHGOMWRAZ-UHFFFAOYSA-N
MW683.81 g/mol
LogP11.29
Rot. Bonds4

About 1-[4-[5-(4-methoxyphenyl)-18-(trifluoromethyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-bicyclo[2.2.1]heptane]-5-yl]phenyl]piperidine

1-[4-[5-(4-methoxyphenyl)-18-(trifluoromethyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-bicyclo[2.2.1]heptane]-5-yl]phenyl]piperidine (PubChem CID 20721599) has the molecular formula C45H40F3NO2 and a molecular weight of 683.81 g/mol. Its IUPAC name is 1-[4-[5-(4-methoxyphenyl)-18-(trifluoromethyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-bicyclo[2.2.1]heptane]-5-yl]phenyl]piperidine.

Molecular Properties

Compound Name1-[4-[5-(4-methoxyphenyl)-18-(trifluoromethyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-bicyclo[2.2.1]heptane]-5-yl]phenyl]piperidine
PubChem CID20721599
Molecular FormulaC45H40F3NO2
Molecular Weight683.81 g/mol
Exact Mass683.30
IUPAC Name1-[4-[5-(4-methoxyphenyl)-18-(trifluoromethyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-bicyclo[2.2.1]heptane]-5-yl]phenyl]piperidine
SMILESCOc1ccc(C2(c3ccc(N4CCCCC4)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(C(F)(F)F)cc2C42CC3CCC2C3)cc1
InChIInChI=1S/C45H40F3NO2/c1-50-34-18-13-30(14-19-34)44(29-11-16-33(17-12-29)49-23-5-2-6-24-49)22-21-38-41-40(35-7-3-4-8-36(35)42(38)51-44)37-20-15-32(45(46,47)48)26-39(37)43(41)27-28-9-10-31(43)25-28/h3-4,7-8,11-22,26,28,31H,2,5-6,9-10,23-25,27H2,1H3
InChIKeyXSGFVVHGOMWRAZ-UHFFFAOYSA-N
XLogP11.29
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.81
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1-[4-[5-(4-methoxyphenyl)-18-(trifluoromethyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-bicyclo[2.2.1]heptane]-5-yl]phenyl]piperidine with MolForge

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Related Compounds

4-[3-(4-Methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine
CID 19959529
4-[4-(18-Fluoro-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl)phenyl]morpholine
CID 20720298
4-[4-[18-Fluoro-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-adamantane]-5-yl]phenyl]morpholine
CID 20721597
CID 20771301
CID 20771301
4-[4-[12-Methoxy-17-phenyl-22,23-bis(trifluoromethyl)-6,9,16-trioxahexacyclo[12.9.3.05,24.010,26.015,20.021,25]hexacosa-1(24),2,4,10,12,14(26),15(20),18,21(25)-nonaen-17-yl]phenyl]morpholine
CID 20771312
1-[4-[9-Fluoro-7-methoxy-5-(methoxymethyl)-2-(4-methoxyphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine
CID 22559741
1-[4-[7-Fluoro-9-methoxy-2-(4-methoxyphenyl)-5-methylbenzo[h]chromen-2-yl]phenyl]pyrrolidine
CID 22559742
[7-Fluoro-9-methoxy-2-(4-methoxyphenyl)-6-methyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-5-yl]methanol
CID 22559748
1-[4-[3-(2-Fluorophenyl)benzo[f]chromen-3-yl]phenyl]piperidine
CID 22590673
1-[3-(4-Methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine
CID 22624733
1-[4-[2-(2-Fluorophenyl)-8,10-dimethoxy-6-methylbenzo[h]chromen-2-yl]phenyl]piperidine
CID 22895159
1-[4-[2-(2-Fluorophenyl)-6,8,10-trimethoxybenzo[h]chromen-2-yl]phenyl]piperidine
CID 22895160

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-methoxyphenyl)-18-(trifluoromethyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-bicyclo[2.2.1]heptane]-5-yl]phenyl]piperidine?
The IUPAC name of 1-[4-[5-(4-methoxyphenyl)-18-(trifluoromethyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-bicyclo[2.2.1]heptane]-5-yl]phenyl]piperidine (CID 20721599) is 1-[4-[5-(4-methoxyphenyl)-18-(trifluoromethyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-bicyclo[2.2.1]heptane]-5-yl]phenyl]piperidine.
What is the SMILES notation for 1-[4-[5-(4-methoxyphenyl)-18-(trifluoromethyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-bicyclo[2.2.1]heptane]-5-yl]phenyl]piperidine?
The canonical SMILES for 1-[4-[5-(4-methoxyphenyl)-18-(trifluoromethyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-bicyclo[2.2.1]heptane]-5-yl]phenyl]piperidine is COc1ccc(C2(c3ccc(N4CCCCC4)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(C(F)(F)F)cc2C42CC3CCC2C3)cc1.
What is the InChIKey of 1-[4-[5-(4-methoxyphenyl)-18-(trifluoromethyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-bicyclo[2.2.1]heptane]-5-yl]phenyl]piperidine?
The InChIKey is XSGFVVHGOMWRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40F3NO2/c1-50-34-18-13-30(14-19-34)44(29-11-16-33(17-12-29)49-23-5-2-6-24-49)22-21-38-41-40(35-7-3-4-8-36(35)42(38)51-44)37-20-15-32(45(46,47)48)26-39(37)43(41)27-28-9-10-31(43)25-28/h3-4,7-8,11-22,26,28,31H,2,5-6,9-10,23-25,27H2,1H3.
What are the key properties of 1-[4-[5-(4-methoxyphenyl)-18-(trifluoromethyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-bicyclo[2.2.1]heptane]-5-yl]phenyl]piperidine?
1-[4-[5-(4-methoxyphenyl)-18-(trifluoromethyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-bicyclo[2.2.1]heptane]-5-yl]phenyl]piperidine has a molecular weight of 683.81 g/mol, XLogP of 11.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-methoxyphenyl)-18-(trifluoromethyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-bicyclo[2.2.1]heptane]-5-yl]phenyl]piperidine is sourced from PubChem (CID 20721599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).