12-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(oxan-4-ylmethyl)-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine

C25H30F3N5O — CID 166476208

IUPAC12-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(oxan-4-ylmethyl)-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine
SMILESCc1c(C(C)Nc2nc3ncc(C)n3c3c2CN(CC2CCOCC2)C3)cccc1C(F)(F)F
InChIInChI=1S/C25H30F3N5O/c1-15-11-29-24-31-23(30-17(3)19-5-4-6-21(16(19)2)25(26,27)28)20-13-32(14-22(20)33(15)24)12-18-7-9-34-10-8-18/h4-6,11,17-18H,7-10,12-14H2,1-3H3,(H,29,30,31)
InChIKeyLBMYGXROGCOKKH-UHFFFAOYSA-N
MW473.54 g/mol
LogP5.28
Rot. Bonds5

About 12-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(oxan-4-ylmethyl)-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine

12-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(oxan-4-ylmethyl)-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine (PubChem CID 166476208) has the molecular formula C25H30F3N5O and a molecular weight of 473.54 g/mol. Its IUPAC name is 12-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(oxan-4-ylmethyl)-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine.

Molecular Properties

Compound Name12-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(oxan-4-ylmethyl)-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine
PubChem CID166476208
Molecular FormulaC25H30F3N5O
Molecular Weight473.54 g/mol
Exact Mass473.24
IUPAC Name12-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(oxan-4-ylmethyl)-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine
SMILESCc1c(C(C)Nc2nc3ncc(C)n3c3c2CN(CC2CCOCC2)C3)cccc1C(F)(F)F
InChIInChI=1S/C25H30F3N5O/c1-15-11-29-24-31-23(30-17(3)19-5-4-6-21(16(19)2)25(26,27)28)20-13-32(14-22(20)33(15)24)12-18-7-9-34-10-8-18/h4-6,11,17-18H,7-10,12-14H2,1-3H3,(H,29,30,31)
InChIKeyLBMYGXROGCOKKH-UHFFFAOYSA-N
XLogP5.28
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(oxan-4-ylmethyl)-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine with MolForge

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Related Compounds

N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(oxan-4-ylmethyl)-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine
CID 166476665
N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 170158881
N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
CID 175949853
7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
CID 159340485
6-bromo-7-cyclopropyloxy-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 163365665
7-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-N-[(3S)-oxolan-3-yl]quinazoline-4,6-diamine
CID 164579104
2-methyl-6-(1-methylcyclopropyl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-5,8-dihydropyrido[4,3-d]pyrimidin-7-one
CID 163365620
5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid
CID 175274968
6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine
CID 174191129
[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]phthalazin-1-yl]propyl]amino]phthalazin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 156526957
7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol
CID 160568838
7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 156527243

Frequently Asked Questions

What is the IUPAC name of 12-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(oxan-4-ylmethyl)-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine?
The IUPAC name of 12-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(oxan-4-ylmethyl)-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine (CID 166476208) is 12-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(oxan-4-ylmethyl)-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine.
What is the SMILES notation for 12-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(oxan-4-ylmethyl)-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine?
The canonical SMILES for 12-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(oxan-4-ylmethyl)-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine is Cc1c(C(C)Nc2nc3ncc(C)n3c3c2CN(CC2CCOCC2)C3)cccc1C(F)(F)F.
What is the InChIKey of 12-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(oxan-4-ylmethyl)-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine?
The InChIKey is LBMYGXROGCOKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O/c1-15-11-29-24-31-23(30-17(3)19-5-4-6-21(16(19)2)25(26,27)28)20-13-32(14-22(20)33(15)24)12-18-7-9-34-10-8-18/h4-6,11,17-18H,7-10,12-14H2,1-3H3,(H,29,30,31).
What are the key properties of 12-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(oxan-4-ylmethyl)-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine?
12-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(oxan-4-ylmethyl)-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine has a molecular weight of 473.54 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(oxan-4-ylmethyl)-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine is sourced from PubChem (CID 166476208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).