1-bicyclo[1.1.1]pentanyl-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone

C24H26F3N5O — CID 166476680

IUPAC1-bicyclo[1.1.1]pentanyl-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
SMILESCc1c(C(C)/N=c2\nc3n(c4c2CN(C(=O)C25CC(C2)C5)C4)CCN3)cccc1C(F)(F)F
InChIInChI=1S/C24H26F3N5O/c1-13-16(4-3-5-18(13)24(25,26)27)14(2)29-20-17-11-31(21(33)23-8-15(9-23)10-23)12-19(17)32-7-6-28-22(32)30-20/h3-5,14-15H,6-12H2,1-2H3,(H,28,29,30)
InChIKeyUNISEZGRTWLCNF-UHFFFAOYSA-N
MW457.50 g/mol
LogP3.94
Rot. Bonds3

About 1-bicyclo[1.1.1]pentanyl-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone

1-bicyclo[1.1.1]pentanyl-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone (PubChem CID 166476680) has the molecular formula C24H26F3N5O and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-bicyclo[1.1.1]pentanyl-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone.

Molecular Properties

Compound Name1-bicyclo[1.1.1]pentanyl-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
PubChem CID166476680
Molecular FormulaC24H26F3N5O
Molecular Weight457.50 g/mol
Exact Mass457.21
IUPAC Name1-bicyclo[1.1.1]pentanyl-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
SMILESCc1c(C(C)/N=c2\nc3n(c4c2CN(C(=O)C25CC(C2)C5)C4)CCN3)cccc1C(F)(F)F
InChIInChI=1S/C24H26F3N5O/c1-13-16(4-3-5-18(13)24(25,26)27)14(2)29-20-17-11-31(21(33)23-8-15(9-23)10-23)12-19(17)32-7-6-28-22(32)30-20/h3-5,14-15H,6-12H2,1-2H3,(H,28,29,30)
InChIKeyUNISEZGRTWLCNF-UHFFFAOYSA-N
XLogP3.94
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-bicyclo[1.1.1]pentanyl-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[1.1.1]pentanyl-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone?
The IUPAC name of 1-bicyclo[1.1.1]pentanyl-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone (CID 166476680) is 1-bicyclo[1.1.1]pentanyl-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone.
What is the SMILES notation for 1-bicyclo[1.1.1]pentanyl-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone?
The canonical SMILES for 1-bicyclo[1.1.1]pentanyl-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone is Cc1c(C(C)/N=c2\nc3n(c4c2CN(C(=O)C25CC(C2)C5)C4)CCN3)cccc1C(F)(F)F.
What is the InChIKey of 1-bicyclo[1.1.1]pentanyl-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone?
The InChIKey is UNISEZGRTWLCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O/c1-13-16(4-3-5-18(13)24(25,26)27)14(2)29-20-17-11-31(21(33)23-8-15(9-23)10-23)12-19(17)32-7-6-28-22(32)30-20/h3-5,14-15H,6-12H2,1-2H3,(H,28,29,30).
What are the key properties of 1-bicyclo[1.1.1]pentanyl-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone?
1-bicyclo[1.1.1]pentanyl-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone has a molecular weight of 457.50 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[1.1.1]pentanyl-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone is sourced from PubChem (CID 166476680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).