2-[11-[5-chloro-2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide

C38H35ClF5N9O6 — CID 178163052

About 2-[11-[5-chloro-2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide

2-[11-[5-chloro-2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 178163052) has the molecular formula C38H35ClF5N9O6 and a molecular weight of 844.20 g/mol. Its IUPAC name is 2-[11-[5-chloro-2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[11-[5-chloro-2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 178163052
• Molecular Formula: C38H35ClF5N9O6
• Molecular Weight: 844.20 g/mol
• Exact Mass: 843.23
• IUPAC Name: 2-[11-[5-chloro-2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
• SMILES: Cc1ncnc(C(=O)N2CCC3(CC2)OC(C)c2c3c(=O)n3nc(-c4cc(Cl)c(CN5CCOCC5)cc4F)nc3n2CC(=O)Nc2ccc(C(F)(F)F)cc2F)c1O
• InChI: InChI=1S/C38H35ClF5N9O6/c1-19-32(55)30(46-18-45-19)35(57)51-7-5-37(6-8-51)29-31(20(2)59-37)52(17-28(54)47-27-4-3-22(14-26(27)41)38(42,43)44)36-48-33(49-53(36)34(29)56)23-15-24(39)21(13-25(23)40)16-50-9-11-58-12-10-50/h3-4,13-15,18,20,55H,5-12,16-17H2,1-2H3,(H,47,54)
• InChIKey: IKOLASCCIKIMRA-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 169.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.20
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[11-[5-chloro-2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[11-[5-chloro-2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 178163052) is 2-[11-[5-chloro-2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[11-[5-chloro-2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[11-[5-chloro-2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide is Cc1ncnc(C(=O)N2CCC3(CC2)OC(C)c2c3c(=O)n3nc(-c4cc(Cl)c(CN5CCOCC5)cc4F)nc3n2CC(=O)Nc2ccc(C(F)(F)F)cc2F)c1O.

What is the InChIKey of 2-[11-[5-chloro-2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is IKOLASCCIKIMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClF5N9O6/c1-19-32(55)30(46-18-45-19)35(57)51-7-5-37(6-8-51)29-31(20(2)59-37)52(17-28(54)47-27-4-3-22(14-26(27)41)38(42,43)44)36-48-33(49-53(36)34(29)56)23-15-24(39)21(13-25(23)40)16-50-9-11-58-12-10-50/h3-4,13-15,18,20,55H,5-12,16-17H2,1-2H3,(H,47,54).

What are the key properties of 2-[11-[5-chloro-2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide?

2-[11-[5-chloro-2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 844.20 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[5-chloro-2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 178163052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).