6-methyl-9-pentan-3-yl-3-[4-(trifluoromethyl)phenyl]-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C21H23F3N4O — CID 11429605

IUPAC6-methyl-9-pentan-3-yl-3-[4-(trifluoromethyl)phenyl]-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCCC(CC)N1CCn2c(=O)n(-c3ccc(C(F)(F)F)cc3)c3nc(C)cc1c32
InChIInChI=1S/C21H23F3N4O/c1-4-15(5-2)26-10-11-27-18-17(26)12-13(3)25-19(18)28(20(27)29)16-8-6-14(7-9-16)21(22,23)24/h6-9,12,15H,4-5,10-11H2,1-3H3
InChIKeyXOTPNDIXHQGKHW-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.52
Rot. Bonds4

About 6-methyl-9-pentan-3-yl-3-[4-(trifluoromethyl)phenyl]-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

6-methyl-9-pentan-3-yl-3-[4-(trifluoromethyl)phenyl]-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 11429605) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is 6-methyl-9-pentan-3-yl-3-[4-(trifluoromethyl)phenyl]-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name6-methyl-9-pentan-3-yl-3-[4-(trifluoromethyl)phenyl]-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID11429605
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name6-methyl-9-pentan-3-yl-3-[4-(trifluoromethyl)phenyl]-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCCC(CC)N1CCn2c(=O)n(-c3ccc(C(F)(F)F)cc3)c3nc(C)cc1c32
InChIInChI=1S/C21H23F3N4O/c1-4-15(5-2)26-10-11-27-18-17(26)12-13(3)25-19(18)28(20(27)29)16-8-6-14(7-9-16)21(22,23)24/h6-9,12,15H,4-5,10-11H2,1-3H3
InChIKeyXOTPNDIXHQGKHW-UHFFFAOYSA-N
XLogP4.52
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-9-pentan-3-yl-3-[4-(trifluoromethyl)phenyl]-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 6-methyl-9-pentan-3-yl-3-[4-(trifluoromethyl)phenyl]-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 11429605) is 6-methyl-9-pentan-3-yl-3-[4-(trifluoromethyl)phenyl]-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 6-methyl-9-pentan-3-yl-3-[4-(trifluoromethyl)phenyl]-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 6-methyl-9-pentan-3-yl-3-[4-(trifluoromethyl)phenyl]-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is CCC(CC)N1CCn2c(=O)n(-c3ccc(C(F)(F)F)cc3)c3nc(C)cc1c32.
What is the InChIKey of 6-methyl-9-pentan-3-yl-3-[4-(trifluoromethyl)phenyl]-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is XOTPNDIXHQGKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-4-15(5-2)26-10-11-27-18-17(26)12-13(3)25-19(18)28(20(27)29)16-8-6-14(7-9-16)21(22,23)24/h6-9,12,15H,4-5,10-11H2,1-3H3.
What are the key properties of 6-methyl-9-pentan-3-yl-3-[4-(trifluoromethyl)phenyl]-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
6-methyl-9-pentan-3-yl-3-[4-(trifluoromethyl)phenyl]-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 404.44 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-pentan-3-yl-3-[4-(trifluoromethyl)phenyl]-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 11429605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).