4-[4-[21-methyl-5-phenyl-21-[[2-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine

C45H36F3NO2 — CID 71294414

IUPAC4-[4-[21-methyl-5-phenyl-21-[[2-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine
SMILESCC1(Cc2ccccc2C(F)(F)F)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C1
InChIInChI=1S/C45H36F3NO2/c1-43(29-30-11-5-9-17-38(30)45(46,47)48)39-18-10-8-16-36(39)40-34-14-6-7-15-35(34)42-37(41(40)43)23-24-44(51-42,31-12-3-2-4-13-31)32-19-21-33(22-20-32)49-25-27-50-28-26-49/h2-24H,25-29H2,1H3
InChIKeyWRXMTFHPNCVGRO-UHFFFAOYSA-N
MW679.78 g/mol
LogP10.57
Rot. Bonds5

About 4-[4-[21-methyl-5-phenyl-21-[[2-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine

4-[4-[21-methyl-5-phenyl-21-[[2-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine (PubChem CID 71294414) has the molecular formula C45H36F3NO2 and a molecular weight of 679.78 g/mol. Its IUPAC name is 4-[4-[21-methyl-5-phenyl-21-[[2-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[21-methyl-5-phenyl-21-[[2-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine
PubChem CID71294414
Molecular FormulaC45H36F3NO2
Molecular Weight679.78 g/mol
Exact Mass679.27
IUPAC Name4-[4-[21-methyl-5-phenyl-21-[[2-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine
SMILESCC1(Cc2ccccc2C(F)(F)F)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C1
InChIInChI=1S/C45H36F3NO2/c1-43(29-30-11-5-9-17-38(30)45(46,47)48)39-18-10-8-16-36(39)40-34-14-6-7-15-35(34)42-37(41(40)43)23-24-44(51-42,31-12-3-2-4-13-31)32-19-21-33(22-20-32)49-25-27-50-28-26-49/h2-24H,25-29H2,1H3
InChIKeyWRXMTFHPNCVGRO-UHFFFAOYSA-N
XLogP10.57
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[21-methyl-5-phenyl-21-[[2-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine with MolForge

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Related Compounds

4-[4-[21,21-dimethyl-5-phenyl-18-[2-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine
CID 66935313
4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine
CID 142468683
4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine
CID 168851879
1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine
CID 58184620
4-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine
CID 168851584
4-[5-(4-morpholin-4-ylphenyl)-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-21,10'-bicyclo[4.3.1]decane]-18-yl]morpholine
CID 142081128
4-[4-[5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
CID 168851747
4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine
CID 169290992
1-[4-(21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]-4-(3-piperidin-4-ylpropyl)piperidine
CID 66632888
4-[4-(5'-tert-butyl-10,18-dimethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,2'-benzo[h]chromene]-5-yl)phenyl]morpholine
CID 22889072
4-[4-(10-methoxy-21,21-dimethyl-11-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]morpholine
CID 168851518
2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol
CID 138614688

Frequently Asked Questions

What is the IUPAC name of 4-[4-[21-methyl-5-phenyl-21-[[2-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[21-methyl-5-phenyl-21-[[2-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine (CID 71294414) is 4-[4-[21-methyl-5-phenyl-21-[[2-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[21-methyl-5-phenyl-21-[[2-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[21-methyl-5-phenyl-21-[[2-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine is CC1(Cc2ccccc2C(F)(F)F)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C1.
What is the InChIKey of 4-[4-[21-methyl-5-phenyl-21-[[2-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine?
The InChIKey is WRXMTFHPNCVGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36F3NO2/c1-43(29-30-11-5-9-17-38(30)45(46,47)48)39-18-10-8-16-36(39)40-34-14-6-7-15-35(34)42-37(41(40)43)23-24-44(51-42,31-12-3-2-4-13-31)32-19-21-33(22-20-32)49-25-27-50-28-26-49/h2-24H,25-29H2,1H3.
What are the key properties of 4-[4-[21-methyl-5-phenyl-21-[[2-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine?
4-[4-[21-methyl-5-phenyl-21-[[2-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine has a molecular weight of 679.78 g/mol, XLogP of 10.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[21-methyl-5-phenyl-21-[[2-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine is sourced from PubChem (CID 71294414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).