1-[7-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]ethanone

C21H23F3N6O — CID 166476503

IUPAC1-[7-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]ethanone
SMILESCC(=O)N1Cc2c(NCc3cccc(C(F)(F)F)c3C)nc3nnc(C(C)C)n3c2C1
InChIInChI=1S/C21H23F3N6O/c1-11(2)19-27-28-20-26-18(15-9-29(13(4)31)10-17(15)30(19)20)25-8-14-6-5-7-16(12(14)3)21(22,23)24/h5-7,11H,8-10H2,1-4H3,(H,25,26,28)
InChIKeyDAFWRLQMXNRPNX-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.05
Rot. Bonds4

About 1-[7-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]ethanone

1-[7-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]ethanone (PubChem CID 166476503) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-[7-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]ethanone.

Molecular Properties

Compound Name1-[7-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]ethanone
PubChem CID166476503
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name1-[7-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]ethanone
SMILESCC(=O)N1Cc2c(NCc3cccc(C(F)(F)F)c3C)nc3nnc(C(C)C)n3c2C1
InChIInChI=1S/C21H23F3N6O/c1-11(2)19-27-28-20-26-18(15-9-29(13(4)31)10-17(15)30(19)20)25-8-14-6-5-7-16(12(14)3)21(22,23)24/h5-7,11H,8-10H2,1-4H3,(H,25,26,28)
InChIKeyDAFWRLQMXNRPNX-UHFFFAOYSA-N
XLogP4.05
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[7-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]ethanone with MolForge

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Related Compounds

[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone
CID 166594758
[7-[[5-amino-2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-methyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(4-methoxyoxan-4-yl)methanone
CID 166476534
2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 164919100
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide
CID 155743801
ethane;2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 164919099
(4E,5E)-5-ethylidene-6-methyl-4-(2-methylprop-2-enylidene)-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyridazin-3-amine
CID 166548541
N-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]methanamine
CID 155749063
7-fluoro-2,6-dimethyl-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 167166217
7-methoxy-2,6-dimethyl-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 167166011
2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
CID 165398624
7-(2-methylidenebutoxy)-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]quinazolin-5-amine
CID 166476265
3-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]butan-2-ol
CID 113352552

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]ethanone?
The IUPAC name of 1-[7-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]ethanone (CID 166476503) is 1-[7-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]ethanone.
What is the SMILES notation for 1-[7-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]ethanone?
The canonical SMILES for 1-[7-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]ethanone is CC(=O)N1Cc2c(NCc3cccc(C(F)(F)F)c3C)nc3nnc(C(C)C)n3c2C1.
What is the InChIKey of 1-[7-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]ethanone?
The InChIKey is DAFWRLQMXNRPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-11(2)19-27-28-20-26-18(15-9-29(13(4)31)10-17(15)30(19)20)25-8-14-6-5-7-16(12(14)3)21(22,23)24/h5-7,11H,8-10H2,1-4H3,(H,25,26,28).
What are the key properties of 1-[7-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]ethanone?
1-[7-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]ethanone has a molecular weight of 432.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]ethanone is sourced from PubChem (CID 166476503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).