10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C23H27F3N4O — CID 22177860

IUPAC10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C(F)(F)F)nn13)CCC2
InChIInChI=1S/C23H27F3N4O/c1-5-14(6-2)27-21-17-8-7-9-18(17)28-22-19(20(23(24,25)26)29-30(21)22)16-11-10-15(31-4)12-13(16)3/h10-12,14,27H,5-9H2,1-4H3
InChIKeyNDQMQRNFYIBMAK-UHFFFAOYSA-N
MW432.49 g/mol
LogP5.82
Rot. Bonds6

About 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 22177860) has the molecular formula C23H27F3N4O and a molecular weight of 432.49 g/mol. Its IUPAC name is 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound Name10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID22177860
Molecular FormulaC23H27F3N4O
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Name10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C(F)(F)F)nn13)CCC2
InChIInChI=1S/C23H27F3N4O/c1-5-14(6-2)27-21-17-8-7-9-18(17)28-22-19(20(23(24,25)26)29-30(21)22)16-11-10-15(31-4)12-13(16)3/h10-12,14,27H,5-9H2,1-4H3
InChIKeyNDQMQRNFYIBMAK-UHFFFAOYSA-N
XLogP5.82
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 22177860) is 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C(F)(F)F)nn13)CCC2.
What is the InChIKey of 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is NDQMQRNFYIBMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O/c1-5-14(6-2)27-21-17-8-7-9-18(17)28-22-19(20(23(24,25)26)29-30(21)22)16-11-10-15(31-4)12-13(16)3/h10-12,14,27H,5-9H2,1-4H3.
What are the key properties of 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 432.49 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxy-2-methylphenyl)-N-pentan-3-yl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 22177860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).