benzene;N-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-2-(3,3,3-trifluoropropyl)butanediamide

C31H31F3N4O4 — CID 144592940

About benzene;N-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-2-(3,3,3-trifluoropropyl)butanediamide

benzene;N-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-2-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 144592940) has the molecular formula C31H31F3N4O4 and a molecular weight of 580.61 g/mol. Its IUPAC name is benzene;N-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-2-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: benzene;N-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-2-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 144592940
• Molecular Formula: C31H31F3N4O4
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.23
• IUPAC Name: benzene;N-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-2-(3,3,3-trifluoropropyl)butanediamide
• SMILES: NC(=O)CC(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc3c2N(CCCO3)C1=O.c1ccccc1
• InChI: InChI=1S/C25H25F3N4O4.C6H6/c26-25(27,28)11-10-16(14-19(29)33)23(34)31-22-24(35)32-12-5-13-36-18-9-4-8-17(21(18)32)20(30-22)15-6-2-1-3-7-15;1-2-4-6-5-3-1/h1-4,6-9,16,22H,5,10-14H2,(H2,29,33)(H,31,34);1-6H
• InChIKey: YCCXRAGBSCKGKO-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 114.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzene;N-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-2-(3,3,3-trifluoropropyl)butanediamide?

The IUPAC name of benzene;N-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-2-(3,3,3-trifluoropropyl)butanediamide (CID 144592940) is benzene;N-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-2-(3,3,3-trifluoropropyl)butanediamide.

What is the SMILES notation for benzene;N-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-2-(3,3,3-trifluoropropyl)butanediamide?

The canonical SMILES for benzene;N-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-2-(3,3,3-trifluoropropyl)butanediamide is NC(=O)CC(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc3c2N(CCCO3)C1=O.c1ccccc1.

What is the InChIKey of benzene;N-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-2-(3,3,3-trifluoropropyl)butanediamide?

The InChIKey is YCCXRAGBSCKGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4.C6H6/c26-25(27,28)11-10-16(14-19(29)33)23(34)31-22-24(35)32-12-5-13-36-18-9-4-8-17(21(18)32)20(30-22)15-6-2-1-3-7-15;1-2-4-6-5-3-1/h1-4,6-9,16,22H,5,10-14H2,(H2,29,33)(H,31,34);1-6H.

What are the key properties of benzene;N-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-2-(3,3,3-trifluoropropyl)butanediamide?

benzene;N-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-2-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 580.61 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;N-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-2-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 144592940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).