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

C42H33F6NO5 — CID 20771312

IUPAC4-[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
SMILESCOc1cc2c3c4c(c5c(c3c1)OC(c1ccccc1)(c1ccc(N3CCOCC3)cc1)C=C5)C(C(F)(F)F)C(C(F)(F)F)c1cccc(c1-4)OCCO2
InChIInChI=1S/C42H33F6NO5/c1-50-27-22-30-34-32(23-27)53-21-20-52-31-9-5-8-28-33(31)36(34)35(38(42(46,47)48)37(28)41(43,44)45)29-14-15-40(54-39(29)30,24-6-3-2-4-7-24)25-10-12-26(13-11-25)49-16-18-51-19-17-49/h2-15,22-23,37-38H,16-21H2,1H3
InChIKeyLDMWRSFHDPKEMW-UHFFFAOYSA-N
MW745.72 g/mol
LogP9.78
Rot. Bonds4

About 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

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 (PubChem CID 20771312) has the molecular formula C42H33F6NO5 and a molecular weight of 745.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID20771312
Molecular FormulaC42H33F6NO5
Molecular Weight745.72 g/mol
Exact Mass745.23
IUPAC Name4-[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
SMILESCOc1cc2c3c4c(c5c(c3c1)OC(c1ccccc1)(c1ccc(N3CCOCC3)cc1)C=C5)C(C(F)(F)F)C(C(F)(F)F)c1cccc(c1-4)OCCO2
InChIInChI=1S/C42H33F6NO5/c1-50-27-22-30-34-32(23-27)53-21-20-52-31-9-5-8-28-33(31)36(34)35(38(42(46,47)48)37(28)41(43,44)45)29-14-15-40(54-39(29)30,24-6-3-2-4-7-24)25-10-12-26(13-11-25)49-16-18-51-19-17-49/h2-15,22-23,37-38H,16-21H2,1H3
InChIKeyLDMWRSFHDPKEMW-UHFFFAOYSA-N
XLogP9.78
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.72
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
CID 145952894
4-[3-(4-Methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]benzo[f]chromen-6-yl]morpholine
CID 11027863
4-[3-(4-Morpholin-4-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]benzo[f]chromen-6-yl]morpholine
CID 12081013
4-[4-[3-(3-Fluoro-4-methoxyphenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine
CID 12081015
4-[3,3-Bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]morpholine
CID 15451746
4-[4-[3-[3,4-Bis(trifluoromethyl)phenyl]-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine
CID 15509210
4-[3-(4-Methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine
CID 19959529
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c3c4c(c5c(c3c1)OC(c1ccccc1)(c1ccc(N3CCOCC3)cc1)C=C5)C(C(F)(F)F)C(C(F)(F)F)c1cccc(c1-4)OCCO2.
What is the InChIKey of 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?
The InChIKey is LDMWRSFHDPKEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33F6NO5/c1-50-27-22-30-34-32(23-27)53-21-20-52-31-9-5-8-28-33(31)36(34)35(38(42(46,47)48)37(28)41(43,44)45)29-14-15-40(54-39(29)30,24-6-3-2-4-7-24)25-10-12-26(13-11-25)49-16-18-51-19-17-49/h2-15,22-23,37-38H,16-21H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 745.72 g/mol, XLogP of 9.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20771312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).