N-[10-(3-methylphenyl)-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane

C28H31F6N5O3 — CID 144592968

IUPACN-[10-(3-methylphenyl)-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.Cc1cccc(C2=NC(NC(=O)C(CCC(F)(F)F)CC(N)=O)C(=O)N3CCNc4cccc2c43)c1
InChIInChI=1S/C25H26F3N5O3.C3H5F3/c1-14-4-2-5-15(12-14)20-17-6-3-7-18-21(17)33(11-10-30-18)24(36)22(31-20)32-23(35)16(13-19(29)34)8-9-25(26,27)28;1-2-3(4,5)6/h2-7,12,16,22,30H,8-11,13H2,1H3,(H2,29,34)(H,32,35);2H2,1H3
InChIKeyYGHNDXJOYBHPEG-UHFFFAOYSA-N
MW599.58 g/mol
LogP4.84
Rot. Bonds7

About N-[10-(3-methylphenyl)-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane

N-[10-(3-methylphenyl)-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane (PubChem CID 144592968) has the molecular formula C28H31F6N5O3 and a molecular weight of 599.58 g/mol. Its IUPAC name is N-[10-(3-methylphenyl)-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane.

Molecular Properties

Compound NameN-[10-(3-methylphenyl)-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane
PubChem CID144592968
Molecular FormulaC28H31F6N5O3
Molecular Weight599.58 g/mol
Exact Mass599.23
IUPAC NameN-[10-(3-methylphenyl)-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.Cc1cccc(C2=NC(NC(=O)C(CCC(F)(F)F)CC(N)=O)C(=O)N3CCNc4cccc2c43)c1
InChIInChI=1S/C25H26F3N5O3.C3H5F3/c1-14-4-2-5-15(12-14)20-17-6-3-7-18-21(17)33(11-10-30-18)24(36)22(31-20)32-23(35)16(13-19(29)34)8-9-25(26,27)28;1-2-3(4,5)6/h2-7,12,16,22,30H,8-11,13H2,1H3,(H2,29,34)(H,32,35);2H2,1H3
InChIKeyYGHNDXJOYBHPEG-UHFFFAOYSA-N
XLogP4.84
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.58
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[10-(3-methylphenyl)-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[10-(3-methylphenyl)-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane?
The IUPAC name of N-[10-(3-methylphenyl)-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane (CID 144592968) is N-[10-(3-methylphenyl)-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane.
What is the SMILES notation for N-[10-(3-methylphenyl)-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane?
The canonical SMILES for N-[10-(3-methylphenyl)-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane is CCC(F)(F)F.Cc1cccc(C2=NC(NC(=O)C(CCC(F)(F)F)CC(N)=O)C(=O)N3CCNc4cccc2c43)c1.
What is the InChIKey of N-[10-(3-methylphenyl)-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane?
The InChIKey is YGHNDXJOYBHPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3.C3H5F3/c1-14-4-2-5-15(12-14)20-17-6-3-7-18-21(17)33(11-10-30-18)24(36)22(31-20)32-23(35)16(13-19(29)34)8-9-25(26,27)28;1-2-3(4,5)6/h2-7,12,16,22,30H,8-11,13H2,1H3,(H2,29,34)(H,32,35);2H2,1H3.
What are the key properties of N-[10-(3-methylphenyl)-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane?
N-[10-(3-methylphenyl)-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane has a molecular weight of 599.58 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[10-(3-methylphenyl)-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane is sourced from PubChem (CID 144592968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).