(4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2,3-bis(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene

C20H20F6N2O — CID 134984304

IUPAC(4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2,3-bis(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene
SMILESCOc1ccc([C@H]2CC3=C(C)C(C)(C)[C@H]4C(C(F)(F)F)=C(C(F)(F)F)N2N34)cc1
InChIInChI=1S/C20H20F6N2O/c1-10-13-9-14(11-5-7-12(29-4)8-6-11)28-17(20(24,25)26)15(19(21,22)23)16(27(13)28)18(10,2)3/h5-8,14,16H,9H2,1-4H3/t14-,16-/m1/s1
InChIKeyATARJODGEXNLEG-GDBMZVCRSA-N
MW418.38 g/mol
LogP5.73
Rot. Bonds2

About (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2,3-bis(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene

(4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2,3-bis(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene (PubChem CID 134984304) has the molecular formula C20H20F6N2O and a molecular weight of 418.38 g/mol. Its IUPAC name is (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2,3-bis(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene.

Molecular Properties

Compound Name(4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2,3-bis(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene
PubChem CID134984304
Molecular FormulaC20H20F6N2O
Molecular Weight418.38 g/mol
Exact Mass418.15
IUPAC Name(4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2,3-bis(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene
SMILESCOc1ccc([C@H]2CC3=C(C)C(C)(C)[C@H]4C(C(F)(F)F)=C(C(F)(F)F)N2N34)cc1
InChIInChI=1S/C20H20F6N2O/c1-10-13-9-14(11-5-7-12(29-4)8-6-11)28-17(20(24,25)26)15(19(21,22)23)16(27(13)28)18(10,2)3/h5-8,14,16H,9H2,1-4H3/t14-,16-/m1/s1
InChIKeyATARJODGEXNLEG-GDBMZVCRSA-N
XLogP5.73
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.38
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2,3-bis(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene with MolForge

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Related Compounds

2-(4-Methoxyphenyl)-1-methylpyrrolidine
CID 44386904
(2S)-3-methoxy-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2,5-dihydropyrrole
CID 15472636
N-methyl-1-(1-methylpiperidin-4-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidin-3-amine
CID 71906372
1-[1-(4-Methoxyphenyl)propyl]pyrrolidine
CID 3057965
1-[1-(4-Methoxyphenyl)butyl]pyrrolidine
CID 3057969
2-Tert-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidine
CID 67953198
2-Tert-butyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
CID 67953462
1-[[4-(Difluoromethoxy)phenyl]methyl]-2-ethylpyrrolidine
CID 67953804
2-Ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
CID 67953867
(5S)-2,2,3,3-tetrafluoro-5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 86663101
2,2,3,3-Tetrafluoro-5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 87105864
(Z)-[1-ethenyl-5-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-ylidene]methanamine
CID 89001120

Frequently Asked Questions

What is the IUPAC name of (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2,3-bis(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene?
The IUPAC name of (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2,3-bis(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene (CID 134984304) is (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2,3-bis(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene.
What is the SMILES notation for (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2,3-bis(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene?
The canonical SMILES for (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2,3-bis(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene is COc1ccc([C@H]2CC3=C(C)C(C)(C)[C@H]4C(C(F)(F)F)=C(C(F)(F)F)N2N34)cc1.
What is the InChIKey of (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2,3-bis(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene?
The InChIKey is ATARJODGEXNLEG-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H20F6N2O/c1-10-13-9-14(11-5-7-12(29-4)8-6-11)28-17(20(24,25)26)15(19(21,22)23)16(27(13)28)18(10,2)3/h5-8,14,16H,9H2,1-4H3/t14-,16-/m1/s1.
What are the key properties of (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2,3-bis(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene?
(4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2,3-bis(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene has a molecular weight of 418.38 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2,3-bis(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene is sourced from PubChem (CID 134984304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).