(3E,9E)-N-[[3-(difluoromethyl)-2-methylphenyl]methyl]-14-[1-(dimethylamino)ethenyl]-7-methyl-2,6,8-triazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine

C29H39F2N5 — CID 170064036

IUPAC(3E,9E)-N-[[3-(difluoromethyl)-2-methylphenyl]methyl]-14-[1-(dimethylamino)ethenyl]-7-methyl-2,6,8-triazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine
SMILESC=C(N(C)C)C12CCC/C=c3/nc(C)nc(NCc4cccc(C(F)F)c4C)/c3=C/NC(CC1)CC2
InChIInChI=1S/C29H39F2N5/c1-19-22(9-8-10-24(19)27(30)31)17-33-28-25-18-32-23-12-15-29(16-13-23,20(2)36(4)5)14-7-6-11-26(25)34-21(3)35-28/h8-11,18,23,27,32H,2,6-7,12-17H2,1,3-5H3,(H,33,34,35)/b25-18+,26-11+
InChIKeyVWIPMHVHGSXEKJ-BVKRWQRDSA-N
MW495.66 g/mol
LogP4.94
Rot. Bonds6

About (3E,9E)-N-[[3-(difluoromethyl)-2-methylphenyl]methyl]-14-[1-(dimethylamino)ethenyl]-7-methyl-2,6,8-triazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine

(3E,9E)-N-[[3-(difluoromethyl)-2-methylphenyl]methyl]-14-[1-(dimethylamino)ethenyl]-7-methyl-2,6,8-triazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine (PubChem CID 170064036) has the molecular formula C29H39F2N5 and a molecular weight of 495.66 g/mol. Its IUPAC name is (3E,9E)-N-[[3-(difluoromethyl)-2-methylphenyl]methyl]-14-[1-(dimethylamino)ethenyl]-7-methyl-2,6,8-triazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine.

Molecular Properties

Compound Name(3E,9E)-N-[[3-(difluoromethyl)-2-methylphenyl]methyl]-14-[1-(dimethylamino)ethenyl]-7-methyl-2,6,8-triazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine
PubChem CID170064036
Molecular FormulaC29H39F2N5
Molecular Weight495.66 g/mol
Exact Mass495.32
IUPAC Name(3E,9E)-N-[[3-(difluoromethyl)-2-methylphenyl]methyl]-14-[1-(dimethylamino)ethenyl]-7-methyl-2,6,8-triazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine
SMILESC=C(N(C)C)C12CCC/C=c3/nc(C)nc(NCc4cccc(C(F)F)c4C)/c3=C/NC(CC1)CC2
InChIInChI=1S/C29H39F2N5/c1-19-22(9-8-10-24(19)27(30)31)17-33-28-25-18-32-23-12-15-29(16-13-23,20(2)36(4)5)14-7-6-11-26(25)34-21(3)35-28/h8-11,18,23,27,32H,2,6-7,12-17H2,1,3-5H3,(H,33,34,35)/b25-18+,26-11+
InChIKeyVWIPMHVHGSXEKJ-BVKRWQRDSA-N
XLogP4.94
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3E,9E)-N-[[3-(difluoromethyl)-2-methylphenyl]methyl]-14-[1-(dimethylamino)ethenyl]-7-methyl-2,6,8-triazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine?
The IUPAC name of (3E,9E)-N-[[3-(difluoromethyl)-2-methylphenyl]methyl]-14-[1-(dimethylamino)ethenyl]-7-methyl-2,6,8-triazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine (CID 170064036) is (3E,9E)-N-[[3-(difluoromethyl)-2-methylphenyl]methyl]-14-[1-(dimethylamino)ethenyl]-7-methyl-2,6,8-triazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine.
What is the SMILES notation for (3E,9E)-N-[[3-(difluoromethyl)-2-methylphenyl]methyl]-14-[1-(dimethylamino)ethenyl]-7-methyl-2,6,8-triazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine?
The canonical SMILES for (3E,9E)-N-[[3-(difluoromethyl)-2-methylphenyl]methyl]-14-[1-(dimethylamino)ethenyl]-7-methyl-2,6,8-triazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine is C=C(N(C)C)C12CCC/C=c3/nc(C)nc(NCc4cccc(C(F)F)c4C)/c3=C/NC(CC1)CC2.
What is the InChIKey of (3E,9E)-N-[[3-(difluoromethyl)-2-methylphenyl]methyl]-14-[1-(dimethylamino)ethenyl]-7-methyl-2,6,8-triazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine?
The InChIKey is VWIPMHVHGSXEKJ-BVKRWQRDSA-N. The full InChI is InChI=1S/C29H39F2N5/c1-19-22(9-8-10-24(19)27(30)31)17-33-28-25-18-32-23-12-15-29(16-13-23,20(2)36(4)5)14-7-6-11-26(25)34-21(3)35-28/h8-11,18,23,27,32H,2,6-7,12-17H2,1,3-5H3,(H,33,34,35)/b25-18+,26-11+.
What are the key properties of (3E,9E)-N-[[3-(difluoromethyl)-2-methylphenyl]methyl]-14-[1-(dimethylamino)ethenyl]-7-methyl-2,6,8-triazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine?
(3E,9E)-N-[[3-(difluoromethyl)-2-methylphenyl]methyl]-14-[1-(dimethylamino)ethenyl]-7-methyl-2,6,8-triazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine has a molecular weight of 495.66 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,9E)-N-[[3-(difluoromethyl)-2-methylphenyl]methyl]-14-[1-(dimethylamino)ethenyl]-7-methyl-2,6,8-triazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine is sourced from PubChem (CID 170064036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).