N-(cyclobutylmethyl)-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]propan-1-amine

C27H32F3N5 — CID 20780145

IUPACN-(cyclobutylmethyl)-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]propan-1-amine
SMILESCCCN(Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12)CC1CCC1
InChIInChI=1S/C27H32F3N5/c1-5-12-33(15-20-8-6-9-20)16-22-24(27(28,29)30)32-26-34(22)21-10-7-11-31-25(21)35(26)23-18(3)13-17(2)14-19(23)4/h7,10-11,13-14,20H,5-6,8-9,12,15-16H2,1-4H3
InChIKeyXCGLXWOIZOCLOD-UHFFFAOYSA-N
MW483.58 g/mol
LogP6.63
Rot. Bonds7

About N-(cyclobutylmethyl)-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]propan-1-amine

N-(cyclobutylmethyl)-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]propan-1-amine (PubChem CID 20780145) has the molecular formula C27H32F3N5 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-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]propan-1-amine.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-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]propan-1-amine
PubChem CID20780145
Molecular FormulaC27H32F3N5
Molecular Weight483.58 g/mol
Exact Mass483.26
IUPAC NameN-(cyclobutylmethyl)-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]propan-1-amine
SMILESCCCN(Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12)CC1CCC1
InChIInChI=1S/C27H32F3N5/c1-5-12-33(15-20-8-6-9-20)16-22-24(27(28,29)30)32-26-34(22)21-10-7-11-31-25(21)35(26)23-18(3)13-17(2)14-19(23)4/h7,10-11,13-14,20H,5-6,8-9,12,15-16H2,1-4H3
InChIKeyXCGLXWOIZOCLOD-UHFFFAOYSA-N
XLogP6.63
TPSA38.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(cyclobutylmethyl)-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]propan-1-amine with MolForge

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Related Compounds

N-(2-cyclopropylethyl)-3,3,3-trifluoro-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]propan-1-amine
CID 20780085
N-(cyclopropylmethyl)-3,3,3-trifluoro-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]propan-1-amine
CID 20780074
N-(cyclopropen-1-ylmethyl)-1-cyclopropyl-N-[[4-methyl-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]methanamine
CID 142157265
N-[[7-(2-chloro-4,6-dimethylphenyl)-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine
CID 20780177
N-[[8-(2-chloro-4,6-dimethylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-(cyclopropylmethyl)propan-1-amine
CID 20780264
N-(cyclobutylmethyl)-N-[[4-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]-2,2,2-trifluoroethanamine
CID 20780044
N-(cyclopropylmethyl)-2-methyl-N-propyl-9-(2,4,6-trimethylphenyl)pyrimido[4,5-b]indol-4-amine
CID 139821497
3-[[cyclopropylmethyl(propyl)amino]methyl]-N-methylpyridin-2-amine
CID 62471758
N-(cyclohexylmethyl)-N-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]propan-1-amine
CID 86825253
3-[[cyclopropylmethyl(propyl)amino]methyl]-N-ethylpyridin-2-amine
CID 62469605
2-[[cyclobutylmethyl(propyl)amino]methyl]aniline
CID 65460357
N-[[2-chloro-1-[(2Z,4Z)-2,4-dimethylhepta-2,4-dienyl]-6-(trifluoromethyl)imidazo[1,2-a]imidazol-5-yl]methyl]-N-(cyclopropylmethyl)propan-1-amine
CID 142157184

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-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]propan-1-amine?
The IUPAC name of N-(cyclobutylmethyl)-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]propan-1-amine (CID 20780145) is N-(cyclobutylmethyl)-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]propan-1-amine.
What is the SMILES notation for N-(cyclobutylmethyl)-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]propan-1-amine?
The canonical SMILES for N-(cyclobutylmethyl)-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]propan-1-amine is CCCN(Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12)CC1CCC1.
What is the InChIKey of N-(cyclobutylmethyl)-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]propan-1-amine?
The InChIKey is XCGLXWOIZOCLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5/c1-5-12-33(15-20-8-6-9-20)16-22-24(27(28,29)30)32-26-34(22)21-10-7-11-31-25(21)35(26)23-18(3)13-17(2)14-19(23)4/h7,10-11,13-14,20H,5-6,8-9,12,15-16H2,1-4H3.
What are the key properties of N-(cyclobutylmethyl)-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]propan-1-amine?
N-(cyclobutylmethyl)-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]propan-1-amine has a molecular weight of 483.58 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-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]propan-1-amine is sourced from PubChem (CID 20780145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).