2,2,2-trifluoro-N-(2-phenylethyl)-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]ethanamine

C29H27F6N5 — CID 20780087

IUPAC2,2,2-trifluoro-N-(2-phenylethyl)-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]ethanamine
SMILESCc1cc(C)c(-n2c3ncccc3n3c(CN(CCc4ccccc4)CC(F)(F)F)c(C(F)(F)F)nc23)c(C)c1
InChIInChI=1S/C29H27F6N5/c1-18-14-19(2)24(20(3)15-18)40-26-22(10-7-12-36-26)39-23(25(29(33,34)35)37-27(39)40)16-38(17-28(30,31)32)13-11-21-8-5-4-6-9-21/h4-10,12,14-15H,11,13,16-17H2,1-3H3
InChIKeyWGHROBLTERJACH-UHFFFAOYSA-N
MW559.56 g/mol
LogP7.22
Rot. Bonds7

About 2,2,2-trifluoro-N-(2-phenylethyl)-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]ethanamine

2,2,2-trifluoro-N-(2-phenylethyl)-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]ethanamine (PubChem CID 20780087) has the molecular formula C29H27F6N5 and a molecular weight of 559.56 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(2-phenylethyl)-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(2-phenylethyl)-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]ethanamine
PubChem CID20780087
Molecular FormulaC29H27F6N5
Molecular Weight559.56 g/mol
Exact Mass559.22
IUPAC Name2,2,2-trifluoro-N-(2-phenylethyl)-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]ethanamine
SMILESCc1cc(C)c(-n2c3ncccc3n3c(CN(CCc4ccccc4)CC(F)(F)F)c(C(F)(F)F)nc23)c(C)c1
InChIInChI=1S/C29H27F6N5/c1-18-14-19(2)24(20(3)15-18)40-26-22(10-7-12-36-26)39-23(25(29(33,34)35)37-27(39)40)16-38(17-28(30,31)32)13-11-21-8-5-4-6-9-21/h4-10,12,14-15H,11,13,16-17H2,1-3H3
InChIKeyWGHROBLTERJACH-UHFFFAOYSA-N
XLogP7.22
TPSA38.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoro-N-(2-phenylethyl)-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(2-phenylethyl)-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-(2-phenylethyl)-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]ethanamine (CID 20780087) is 2,2,2-trifluoro-N-(2-phenylethyl)-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-(2-phenylethyl)-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-(2-phenylethyl)-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]ethanamine is Cc1cc(C)c(-n2c3ncccc3n3c(CN(CCc4ccccc4)CC(F)(F)F)c(C(F)(F)F)nc23)c(C)c1.
What is the InChIKey of 2,2,2-trifluoro-N-(2-phenylethyl)-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]ethanamine?
The InChIKey is WGHROBLTERJACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6N5/c1-18-14-19(2)24(20(3)15-18)40-26-22(10-7-12-36-26)39-23(25(29(33,34)35)37-27(39)40)16-38(17-28(30,31)32)13-11-21-8-5-4-6-9-21/h4-10,12,14-15H,11,13,16-17H2,1-3H3.
What are the key properties of 2,2,2-trifluoro-N-(2-phenylethyl)-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]ethanamine?
2,2,2-trifluoro-N-(2-phenylethyl)-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]ethanamine has a molecular weight of 559.56 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(2-phenylethyl)-N-[[4-(trifluoromethyl)-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]ethanamine is sourced from PubChem (CID 20780087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).