(3Z,9E)-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,6,8,14-tetrazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine

C23H28F3N5 — CID 174040920

IUPAC(3Z,9E)-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,6,8,14-tetrazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine
SMILESCc1nc(NCc2cccc(C(F)(F)F)c2)c2/c(n1)=C\CCCN1CCC(CC1)N/C=2
InChIInChI=1S/C23H28F3N5/c1-16-29-21-7-2-3-10-31-11-8-19(9-12-31)27-15-20(21)22(30-16)28-14-17-5-4-6-18(13-17)23(24,25)26/h4-7,13,15,19,27H,2-3,8-12,14H2,1H3,(H,28,29,30)/b20-15+,21-7+
InChIKeyLAEDBKRHYSJTHS-HPZWWUOFSA-N
MW431.51 g/mol
LogP2.78
Rot. Bonds3

About (3Z,9E)-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,6,8,14-tetrazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine

(3Z,9E)-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,6,8,14-tetrazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine (PubChem CID 174040920) has the molecular formula C23H28F3N5 and a molecular weight of 431.51 g/mol. Its IUPAC name is (3Z,9E)-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,6,8,14-tetrazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine.

Molecular Properties

Compound Name(3Z,9E)-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,6,8,14-tetrazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine
PubChem CID174040920
Molecular FormulaC23H28F3N5
Molecular Weight431.51 g/mol
Exact Mass431.23
IUPAC Name(3Z,9E)-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,6,8,14-tetrazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine
SMILESCc1nc(NCc2cccc(C(F)(F)F)c2)c2/c(n1)=C\CCCN1CCC(CC1)N/C=2
InChIInChI=1S/C23H28F3N5/c1-16-29-21-7-2-3-10-31-11-8-19(9-12-31)27-15-20(21)22(30-16)28-14-17-5-4-6-18(13-17)23(24,25)26/h4-7,13,15,19,27H,2-3,8-12,14H2,1H3,(H,28,29,30)/b20-15+,21-7+
InChIKeyLAEDBKRHYSJTHS-HPZWWUOFSA-N
XLogP2.78
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3Z,9E)-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,6,8,14-tetrazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,9E)-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,6,8,14-tetrazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine?
The IUPAC name of (3Z,9E)-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,6,8,14-tetrazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine (CID 174040920) is (3Z,9E)-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,6,8,14-tetrazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine.
What is the SMILES notation for (3Z,9E)-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,6,8,14-tetrazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine?
The canonical SMILES for (3Z,9E)-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,6,8,14-tetrazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine is Cc1nc(NCc2cccc(C(F)(F)F)c2)c2/c(n1)=C\CCCN1CCC(CC1)N/C=2.
What is the InChIKey of (3Z,9E)-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,6,8,14-tetrazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine?
The InChIKey is LAEDBKRHYSJTHS-HPZWWUOFSA-N. The full InChI is InChI=1S/C23H28F3N5/c1-16-29-21-7-2-3-10-31-11-8-19(9-12-31)27-15-20(21)22(30-16)28-14-17-5-4-6-18(13-17)23(24,25)26/h4-7,13,15,19,27H,2-3,8-12,14H2,1H3,(H,28,29,30)/b20-15+,21-7+.
What are the key properties of (3Z,9E)-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,6,8,14-tetrazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine?
(3Z,9E)-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,6,8,14-tetrazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine has a molecular weight of 431.51 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,9E)-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,6,8,14-tetrazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine is sourced from PubChem (CID 174040920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).