N-[9-(2-chloro-5-fluorophenyl)-5-(3-methyl-4-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C30H20ClF5N4O2 — CID 171577888

About N-[9-(2-chloro-5-fluorophenyl)-5-(3-methyl-4-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[9-(2-chloro-5-fluorophenyl)-5-(3-methyl-4-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 171577888) has the molecular formula C30H20ClF5N4O2 and a molecular weight of 598.96 g/mol. Its IUPAC name is N-[9-(2-chloro-5-fluorophenyl)-5-(3-methyl-4-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[9-(2-chloro-5-fluorophenyl)-5-(3-methyl-4-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 171577888
• Molecular Formula: C30H20ClF5N4O2
• Molecular Weight: 598.96 g/mol
• Exact Mass: 598.12
• IUPAC Name: N-[9-(2-chloro-5-fluorophenyl)-5-(3-methyl-4-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cc1cnccc1-c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c3c1CCN3C(=O)NC2c1cc(F)ccc1Cl
• InChI: InChI=1S/C30H20ClF5N4O2/c1-14-13-37-6-4-19(14)21-12-24(38-28(41)15-8-16(30(34,35)36)10-18(33)9-15)25-26(22-11-17(32)2-3-23(22)31)39-29(42)40-7-5-20(21)27(25)40/h2-4,6,8-13,26H,5,7H2,1H3,(H,38,41)(H,39,42)
• InChIKey: GIXGZSBGZMMSQT-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.96
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[9-(2-chloro-5-fluorophenyl)-5-(3-methyl-4-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[9-(2-chloro-5-fluorophenyl)-5-(3-methyl-4-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 171577888) is N-[9-(2-chloro-5-fluorophenyl)-5-(3-methyl-4-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[9-(2-chloro-5-fluorophenyl)-5-(3-methyl-4-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[9-(2-chloro-5-fluorophenyl)-5-(3-methyl-4-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cc1cnccc1-c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c3c1CCN3C(=O)NC2c1cc(F)ccc1Cl.

What is the InChIKey of N-[9-(2-chloro-5-fluorophenyl)-5-(3-methyl-4-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is GIXGZSBGZMMSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClF5N4O2/c1-14-13-37-6-4-19(14)21-12-24(38-28(41)15-8-16(30(34,35)36)10-18(33)9-15)25-26(22-11-17(32)2-3-23(22)31)39-29(42)40-7-5-20(21)27(25)40/h2-4,6,8-13,26H,5,7H2,1H3,(H,38,41)(H,39,42).

What are the key properties of N-[9-(2-chloro-5-fluorophenyl)-5-(3-methyl-4-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[9-(2-chloro-5-fluorophenyl)-5-(3-methyl-4-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 598.96 g/mol, XLogP of 7.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-(2-chloro-5-fluorophenyl)-5-(3-methyl-4-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 171577888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).