(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,19-dimethoxy-8-propyl-14-(2,4,6-trimethylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C41H36F6N2O2 — CID 139043031

IUPAC(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,19-dimethoxy-8-propyl-14-(2,4,6-trimethylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESCCCN1c2cccc(OC)c2[C@@]2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(OC)cccc3N(c3c(C)cc(C)cc3C)c3cccc1c32
InChIInChI=1S/C41H36F6N2O2/c1-7-17-48-29-11-8-13-31-35(29)39(36-30(48)12-9-15-33(36)50-5,26-20-27(40(42,43)44)22-28(21-26)41(45,46)47)37-32(14-10-16-34(37)51-6)49(31)38-24(3)18-23(2)19-25(38)4/h8-16,18-22H,7,17H2,1-6H3/t39-/m0/s1
InChIKeyCJQINAUAMQHCSW-KDXMTYKHSA-N
MW702.74 g/mol
LogP11.69
Rot. Bonds6

About (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,19-dimethoxy-8-propyl-14-(2,4,6-trimethylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,19-dimethoxy-8-propyl-14-(2,4,6-trimethylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 139043031) has the molecular formula C41H36F6N2O2 and a molecular weight of 702.74 g/mol. Its IUPAC name is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,19-dimethoxy-8-propyl-14-(2,4,6-trimethylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,19-dimethoxy-8-propyl-14-(2,4,6-trimethylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID139043031
Molecular FormulaC41H36F6N2O2
Molecular Weight702.74 g/mol
Exact Mass702.27
IUPAC Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,19-dimethoxy-8-propyl-14-(2,4,6-trimethylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESCCCN1c2cccc(OC)c2[C@@]2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(OC)cccc3N(c3c(C)cc(C)cc3C)c3cccc1c32
InChIInChI=1S/C41H36F6N2O2/c1-7-17-48-29-11-8-13-31-35(29)39(36-30(48)12-9-15-33(36)50-5,26-20-27(40(42,43)44)22-28(21-26)41(45,46)47)37-32(14-10-16-34(37)51-6)49(31)38-24(3)18-23(2)19-25(38)4/h8-16,18-22H,7,17H2,1-6H3/t39-/m0/s1
InChIKeyCJQINAUAMQHCSW-KDXMTYKHSA-N
XLogP11.69
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.74
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,19-dimethoxy-8-propyl-14-(2,4,6-trimethylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

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CID 56996514
6,6'-[Bis(trifluoromethyl)methylene]bis(3-phenyl-3,4-dihydro-2H-1,3-benzooxazine)
CID 57684149
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CID 58372156
3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 58385632
3-[2,4-Bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[2-[3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine
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3-[4-(1,1,3,3,5,5,7,7,8,8-Decafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 58385634
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CID 58385637
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CID 58385639
6-Methoxy-7-[2-[4-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 58932022
6-Methoxy-7-[2-[6-[2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,5-bis(trifluoromethyl)naphthalen-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 58932036

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,19-dimethoxy-8-propyl-14-(2,4,6-trimethylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,19-dimethoxy-8-propyl-14-(2,4,6-trimethylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 139043031) is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,19-dimethoxy-8-propyl-14-(2,4,6-trimethylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.
What is the SMILES notation for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,19-dimethoxy-8-propyl-14-(2,4,6-trimethylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The canonical SMILES for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,19-dimethoxy-8-propyl-14-(2,4,6-trimethylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CCCN1c2cccc(OC)c2[C@@]2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(OC)cccc3N(c3c(C)cc(C)cc3C)c3cccc1c32.
What is the InChIKey of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,19-dimethoxy-8-propyl-14-(2,4,6-trimethylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The InChIKey is CJQINAUAMQHCSW-KDXMTYKHSA-N. The full InChI is InChI=1S/C41H36F6N2O2/c1-7-17-48-29-11-8-13-31-35(29)39(36-30(48)12-9-15-33(36)50-5,26-20-27(40(42,43)44)22-28(21-26)41(45,46)47)37-32(14-10-16-34(37)51-6)49(31)38-24(3)18-23(2)19-25(38)4/h8-16,18-22H,7,17H2,1-6H3/t39-/m0/s1.
What are the key properties of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,19-dimethoxy-8-propyl-14-(2,4,6-trimethylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,19-dimethoxy-8-propyl-14-(2,4,6-trimethylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 702.74 g/mol, XLogP of 11.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,19-dimethoxy-8-propyl-14-(2,4,6-trimethylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 139043031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).