1-[10-ethyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]propan-2-ol

C22H25F3N4O2 — CID 23559535

IUPAC1-[10-ethyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]propan-2-ol
SMILESCCC1Cn2nc(-c3ccc(C(F)(F)F)cc3OC)c3nc(C)cc(c32)N1CC(C)O
InChIInChI=1S/C22H25F3N4O2/c1-5-15-11-29-21-17(28(15)10-13(3)30)8-12(2)26-20(21)19(27-29)16-7-6-14(22(23,24)25)9-18(16)31-4/h6-9,13,15,30H,5,10-11H2,1-4H3
InChIKeyUZFGNRPLAWDDMY-UHFFFAOYSA-N
MW434.46 g/mol
LogP4.41
Rot. Bonds5

About 1-[10-ethyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]propan-2-ol

1-[10-ethyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]propan-2-ol (PubChem CID 23559535) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 1-[10-ethyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]propan-2-ol.

Molecular Properties

Compound Name1-[10-ethyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]propan-2-ol
PubChem CID23559535
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name1-[10-ethyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]propan-2-ol
SMILESCCC1Cn2nc(-c3ccc(C(F)(F)F)cc3OC)c3nc(C)cc(c32)N1CC(C)O
InChIInChI=1S/C22H25F3N4O2/c1-5-15-11-29-21-17(28(15)10-13(3)30)8-12(2)26-20(21)19(27-29)16-7-6-14(22(23,24)25)9-18(16)31-4/h6-9,13,15,30H,5,10-11H2,1-4H3
InChIKeyUZFGNRPLAWDDMY-UHFFFAOYSA-N
XLogP4.41
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[10-ethyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]propan-2-ol?
The IUPAC name of 1-[10-ethyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]propan-2-ol (CID 23559535) is 1-[10-ethyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]propan-2-ol.
What is the SMILES notation for 1-[10-ethyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]propan-2-ol?
The canonical SMILES for 1-[10-ethyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]propan-2-ol is CCC1Cn2nc(-c3ccc(C(F)(F)F)cc3OC)c3nc(C)cc(c32)N1CC(C)O.
What is the InChIKey of 1-[10-ethyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]propan-2-ol?
The InChIKey is UZFGNRPLAWDDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-5-15-11-29-21-17(28(15)10-13(3)30)8-12(2)26-20(21)19(27-29)16-7-6-14(22(23,24)25)9-18(16)31-4/h6-9,13,15,30H,5,10-11H2,1-4H3.
What are the key properties of 1-[10-ethyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]propan-2-ol?
1-[10-ethyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]propan-2-ol has a molecular weight of 434.46 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-ethyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]propan-2-ol is sourced from PubChem (CID 23559535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).