4-[4-[5-phenyl-10-(trifluoromethyl)-6-oxa-16-thiahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2(7),3,8(13),9,11,15(19),17-octaen-5-yl]phenyl]morpholine

C40H34F3NO2S — CID 23573953

IUPAC4-[4-[5-phenyl-10-(trifluoromethyl)-6-oxa-16-thiahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2(7),3,8(13),9,11,15(19),17-octaen-5-yl]phenyl]morpholine
SMILESFC(F)(F)c1ccc2c3c(c4c(c2c1)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C4)C1CCCCC1c1ccsc1-3
InChIInChI=1S/C40H34F3NO2S/c41-40(42,43)27-12-15-31-34(24-27)37-33(35-30-9-5-4-8-29(30)32-17-23-47-38(32)36(31)35)16-18-39(46-37,25-6-2-1-3-7-25)26-10-13-28(14-11-26)44-19-21-45-22-20-44/h1-3,6-7,10-18,23-24,29-30H,4-5,8-9,19-22H2
InChIKeyNCGYNIKRNFPBKF-UHFFFAOYSA-N
MW649.78 g/mol
LogP10.53
Rot. Bonds3

About 4-[4-[5-phenyl-10-(trifluoromethyl)-6-oxa-16-thiahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2(7),3,8(13),9,11,15(19),17-octaen-5-yl]phenyl]morpholine

4-[4-[5-phenyl-10-(trifluoromethyl)-6-oxa-16-thiahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2(7),3,8(13),9,11,15(19),17-octaen-5-yl]phenyl]morpholine (PubChem CID 23573953) has the molecular formula C40H34F3NO2S and a molecular weight of 649.78 g/mol. Its IUPAC name is 4-[4-[5-phenyl-10-(trifluoromethyl)-6-oxa-16-thiahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2(7),3,8(13),9,11,15(19),17-octaen-5-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[5-phenyl-10-(trifluoromethyl)-6-oxa-16-thiahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2(7),3,8(13),9,11,15(19),17-octaen-5-yl]phenyl]morpholine
PubChem CID23573953
Molecular FormulaC40H34F3NO2S
Molecular Weight649.78 g/mol
Exact Mass649.23
IUPAC Name4-[4-[5-phenyl-10-(trifluoromethyl)-6-oxa-16-thiahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2(7),3,8(13),9,11,15(19),17-octaen-5-yl]phenyl]morpholine
SMILESFC(F)(F)c1ccc2c3c(c4c(c2c1)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C4)C1CCCCC1c1ccsc1-3
InChIInChI=1S/C40H34F3NO2S/c41-40(42,43)27-12-15-31-34(24-27)37-33(35-30-9-5-4-8-29(30)32-17-23-47-38(32)36(31)35)16-18-39(46-37,25-6-2-1-3-7-25)26-10-13-28(14-11-26)44-19-21-45-22-20-44/h1-3,6-7,10-18,23-24,29-30H,4-5,8-9,19-22H2
InChIKeyNCGYNIKRNFPBKF-UHFFFAOYSA-N
XLogP10.53
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.78
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[5-phenyl-10-(trifluoromethyl)-6-oxa-16-thiahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2(7),3,8(13),9,11,15(19),17-octaen-5-yl]phenyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-phenyl-10-(trifluoromethyl)-6-oxa-16-thiahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2(7),3,8(13),9,11,15(19),17-octaen-5-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[5-phenyl-10-(trifluoromethyl)-6-oxa-16-thiahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2(7),3,8(13),9,11,15(19),17-octaen-5-yl]phenyl]morpholine (CID 23573953) is 4-[4-[5-phenyl-10-(trifluoromethyl)-6-oxa-16-thiahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2(7),3,8(13),9,11,15(19),17-octaen-5-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[5-phenyl-10-(trifluoromethyl)-6-oxa-16-thiahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2(7),3,8(13),9,11,15(19),17-octaen-5-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[5-phenyl-10-(trifluoromethyl)-6-oxa-16-thiahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2(7),3,8(13),9,11,15(19),17-octaen-5-yl]phenyl]morpholine is FC(F)(F)c1ccc2c3c(c4c(c2c1)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C4)C1CCCCC1c1ccsc1-3.
What is the InChIKey of 4-[4-[5-phenyl-10-(trifluoromethyl)-6-oxa-16-thiahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2(7),3,8(13),9,11,15(19),17-octaen-5-yl]phenyl]morpholine?
The InChIKey is NCGYNIKRNFPBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F3NO2S/c41-40(42,43)27-12-15-31-34(24-27)37-33(35-30-9-5-4-8-29(30)32-17-23-47-38(32)36(31)35)16-18-39(46-37,25-6-2-1-3-7-25)26-10-13-28(14-11-26)44-19-21-45-22-20-44/h1-3,6-7,10-18,23-24,29-30H,4-5,8-9,19-22H2.
What are the key properties of 4-[4-[5-phenyl-10-(trifluoromethyl)-6-oxa-16-thiahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2(7),3,8(13),9,11,15(19),17-octaen-5-yl]phenyl]morpholine?
4-[4-[5-phenyl-10-(trifluoromethyl)-6-oxa-16-thiahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2(7),3,8(13),9,11,15(19),17-octaen-5-yl]phenyl]morpholine has a molecular weight of 649.78 g/mol, XLogP of 10.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-phenyl-10-(trifluoromethyl)-6-oxa-16-thiahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2(7),3,8(13),9,11,15(19),17-octaen-5-yl]phenyl]morpholine is sourced from PubChem (CID 23573953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).