N-[5-(2-chloro-5-fluorophenyl)-11-(morpholine-4-carbonyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C28H19ClF5N5O4 — CID 169177714

About N-[5-(2-chloro-5-fluorophenyl)-11-(morpholine-4-carbonyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[5-(2-chloro-5-fluorophenyl)-11-(morpholine-4-carbonyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 169177714) has the molecular formula C28H19ClF5N5O4 and a molecular weight of 619.93 g/mol. Its IUPAC name is N-[5-(2-chloro-5-fluorophenyl)-11-(morpholine-4-carbonyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-(2-chloro-5-fluorophenyl)-11-(morpholine-4-carbonyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 169177714
• Molecular Formula: C28H19ClF5N5O4
• Molecular Weight: 619.93 g/mol
• Exact Mass: 619.10
• IUPAC Name: N-[5-(2-chloro-5-fluorophenyl)-11-(morpholine-4-carbonyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc2nc(C(=O)N3CCOCC3)cn2c2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H19ClF5N5O4/c29-18-2-1-15(30)10-17(18)23-22-19(36-25(40)13-7-14(28(32,33)34)9-16(31)8-13)11-21-35-20(12-39(21)24(22)26(41)37-23)27(42)38-3-5-43-6-4-38/h1-2,7-12,23H,3-6H2,(H,36,40)(H,37,41)
• InChIKey: ZQDULXBXOGAFAV-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.93
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-5-fluorophenyl)-11-(morpholine-4-carbonyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-(2-chloro-5-fluorophenyl)-11-(morpholine-4-carbonyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 169177714) is N-[5-(2-chloro-5-fluorophenyl)-11-(morpholine-4-carbonyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-(2-chloro-5-fluorophenyl)-11-(morpholine-4-carbonyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-(2-chloro-5-fluorophenyl)-11-(morpholine-4-carbonyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc2nc(C(=O)N3CCOCC3)cn2c2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[5-(2-chloro-5-fluorophenyl)-11-(morpholine-4-carbonyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is ZQDULXBXOGAFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF5N5O4/c29-18-2-1-15(30)10-17(18)23-22-19(36-25(40)13-7-14(28(32,33)34)9-16(31)8-13)11-21-35-20(12-39(21)24(22)26(41)37-23)27(42)38-3-5-43-6-4-38/h1-2,7-12,23H,3-6H2,(H,36,40)(H,37,41).

What are the key properties of N-[5-(2-chloro-5-fluorophenyl)-11-(morpholine-4-carbonyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[5-(2-chloro-5-fluorophenyl)-11-(morpholine-4-carbonyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 619.93 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-chloro-5-fluorophenyl)-11-(morpholine-4-carbonyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 169177714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).