3,3,3-trifluoro-N-methyl-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]propanamide

C21H21F3N6O — CID 67527461

IUPAC3,3,3-trifluoro-N-methyl-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]propanamide
SMILESCNc1nc2[nH]c(-c3cccc(CN(C)C(=O)CC(F)(F)F)c3)cc2c2c1ncn2C
InChIInChI=1S/C21H21F3N6O/c1-25-20-17-18(30(3)11-26-17)14-8-15(27-19(14)28-20)13-6-4-5-12(7-13)10-29(2)16(31)9-21(22,23)24/h4-8,11H,9-10H2,1-3H3,(H2,25,27,28)
InChIKeyXUUSCYNTSSWNJB-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.07
Rot. Bonds5

About 3,3,3-trifluoro-N-methyl-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]propanamide

3,3,3-trifluoro-N-methyl-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]propanamide (PubChem CID 67527461) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-methyl-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-methyl-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]propanamide
PubChem CID67527461
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name3,3,3-trifluoro-N-methyl-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]propanamide
SMILESCNc1nc2[nH]c(-c3cccc(CN(C)C(=O)CC(F)(F)F)c3)cc2c2c1ncn2C
InChIInChI=1S/C21H21F3N6O/c1-25-20-17-18(30(3)11-26-17)14-8-15(27-19(14)28-20)13-6-4-5-12(7-13)10-29(2)16(31)9-21(22,23)24/h4-8,11H,9-10H2,1-3H3,(H2,25,27,28)
InChIKeyXUUSCYNTSSWNJB-UHFFFAOYSA-N
XLogP4.07
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-N-methyl-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-methyl-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-methyl-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]propanamide (CID 67527461) is 3,3,3-trifluoro-N-methyl-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-methyl-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-methyl-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]propanamide is CNc1nc2[nH]c(-c3cccc(CN(C)C(=O)CC(F)(F)F)c3)cc2c2c1ncn2C.
What is the InChIKey of 3,3,3-trifluoro-N-methyl-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]propanamide?
The InChIKey is XUUSCYNTSSWNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-25-20-17-18(30(3)11-26-17)14-8-15(27-19(14)28-20)13-6-4-5-12(7-13)10-29(2)16(31)9-21(22,23)24/h4-8,11H,9-10H2,1-3H3,(H2,25,27,28).
What are the key properties of 3,3,3-trifluoro-N-methyl-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]propanamide?
3,3,3-trifluoro-N-methyl-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]propanamide has a molecular weight of 430.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-methyl-N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 67527461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).