3-(4-cyclohexylnaphthalen-2-yl)-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene

C38H33F3N2 — CID 168733922

IUPAC3-(4-cyclohexylnaphthalen-2-yl)-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene
SMILESCC(C)(Cc1ccc2c3ccnc(-c4cc(C5CCCCC5)c5ccccc5c4)c3n3c4ccccc4c1c23)C(F)(F)F
InChIInChI=1S/C38H33F3N2/c1-37(2,38(39,40)41)22-25-16-17-28-29-18-19-42-34(36(29)43-32-15-9-8-14-30(32)33(25)35(28)43)26-20-24-12-6-7-13-27(24)31(21-26)23-10-4-3-5-11-23/h6-9,12-21,23H,3-5,10-11,22H2,1-2H3
InChIKeyMYCIOVCJAASPBW-UHFFFAOYSA-N
MW574.69 g/mol
LogP11.23
Rot. Bonds4

About 3-(4-cyclohexylnaphthalen-2-yl)-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene

3-(4-cyclohexylnaphthalen-2-yl)-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene (PubChem CID 168733922) has the molecular formula C38H33F3N2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 3-(4-cyclohexylnaphthalen-2-yl)-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene.

Molecular Properties

Compound Name3-(4-cyclohexylnaphthalen-2-yl)-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene
PubChem CID168733922
Molecular FormulaC38H33F3N2
Molecular Weight574.69 g/mol
Exact Mass574.26
IUPAC Name3-(4-cyclohexylnaphthalen-2-yl)-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene
SMILESCC(C)(Cc1ccc2c3ccnc(-c4cc(C5CCCCC5)c5ccccc5c4)c3n3c4ccccc4c1c23)C(F)(F)F
InChIInChI=1S/C38H33F3N2/c1-37(2,38(39,40)41)22-25-16-17-28-29-18-19-42-34(36(29)43-32-15-9-8-14-30(32)33(25)35(28)43)26-20-24-12-6-7-13-27(24)31(21-26)23-10-4-3-5-11-23/h6-9,12-21,23H,3-5,10-11,22H2,1-2H3
InChIKeyMYCIOVCJAASPBW-UHFFFAOYSA-N
XLogP11.23
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(4-cyclohexylnaphthalen-2-yl)-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylnaphthalen-2-yl)-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene?
The IUPAC name of 3-(4-cyclohexylnaphthalen-2-yl)-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene (CID 168733922) is 3-(4-cyclohexylnaphthalen-2-yl)-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene.
What is the SMILES notation for 3-(4-cyclohexylnaphthalen-2-yl)-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene?
The canonical SMILES for 3-(4-cyclohexylnaphthalen-2-yl)-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene is CC(C)(Cc1ccc2c3ccnc(-c4cc(C5CCCCC5)c5ccccc5c4)c3n3c4ccccc4c1c23)C(F)(F)F.
What is the InChIKey of 3-(4-cyclohexylnaphthalen-2-yl)-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene?
The InChIKey is MYCIOVCJAASPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F3N2/c1-37(2,38(39,40)41)22-25-16-17-28-29-18-19-42-34(36(29)43-32-15-9-8-14-30(32)33(25)35(28)43)26-20-24-12-6-7-13-27(24)31(21-26)23-10-4-3-5-11-23/h6-9,12-21,23H,3-5,10-11,22H2,1-2H3.
What are the key properties of 3-(4-cyclohexylnaphthalen-2-yl)-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene?
3-(4-cyclohexylnaphthalen-2-yl)-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene has a molecular weight of 574.69 g/mol, XLogP of 11.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylnaphthalen-2-yl)-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene is sourced from PubChem (CID 168733922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).