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

C24H28F3N5O — CID 166476665

IUPACN-[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)Nc2nc3nccn3c3c2CN(CC2CCOCC2)C3)cccc1C(F)(F)F
InChIInChI=1S/C24H28F3N5O/c1-15-18(4-3-5-20(15)24(25,26)27)16(2)29-22-19-13-31(12-17-6-10-33-11-7-17)14-21(19)32-9-8-28-23(32)30-22/h3-5,8-9,16-17H,6-7,10-14H2,1-2H3,(H,28,29,30)
InChIKeyDQUYWCUHMSKRJQ-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.97
Rot. Bonds5

About 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

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 166476665) has the molecular formula C24H28F3N5O and a molecular weight of 459.52 g/mol. Its IUPAC name is 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 NameN-[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 CID166476665
Molecular FormulaC24H28F3N5O
Molecular Weight459.52 g/mol
Exact Mass459.22
IUPAC NameN-[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)Nc2nc3nccn3c3c2CN(CC2CCOCC2)C3)cccc1C(F)(F)F
InChIInChI=1S/C24H28F3N5O/c1-15-18(4-3-5-20(15)24(25,26)27)16(2)29-22-19-13-31(12-17-6-10-33-11-7-17)14-21(19)32-9-8-28-23(32)30-22/h3-5,8-9,16-17H,6-7,10-14H2,1-2H3,(H,28,29,30)
InChIKeyDQUYWCUHMSKRJQ-UHFFFAOYSA-N
XLogP4.97
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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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Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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)Nc2nc3nccn3c3c2CN(CC2CCOCC2)C3)cccc1C(F)(F)F.
What is the InChIKey of 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 DQUYWCUHMSKRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O/c1-15-18(4-3-5-20(15)24(25,26)27)16(2)29-22-19-13-31(12-17-6-10-33-11-7-17)14-21(19)32-9-8-28-23(32)30-22/h3-5,8-9,16-17H,6-7,10-14H2,1-2H3,(H,28,29,30).
What are the key properties of 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?
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 459.52 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 166476665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).