N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3,3-difluoroazetidin-1-yl)sulfinylphenyl]-1'-(3-hydroxypyridine-2-carbonyl)-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]acetamide

C35H28ClF5N8O6S — CID 177161815

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3,3-difluoroazetidin-1-yl)sulfinylphenyl]-1'-(3-hydroxypyridine-2-carbonyl)-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]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3,3-difluoroazetidin-1-yl)sulfinylphenyl]-1'-(3-hydroxypyridine-2-carbonyl)-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]acetamide (PubChem CID 177161815) has the molecular formula C35H28ClF5N8O6S and a molecular weight of 819.17 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3,3-difluoroazetidin-1-yl)sulfinylphenyl]-1'-(3-hydroxypyridine-2-carbonyl)-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]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3,3-difluoroazetidin-1-yl)sulfinylphenyl]-1'-(3-hydroxypyridine-2-carbonyl)-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]acetamide
• PubChem CID: 177161815
• Molecular Formula: C35H28ClF5N8O6S
• Molecular Weight: 819.17 g/mol
• Exact Mass: 818.15
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3,3-difluoroazetidin-1-yl)sulfinylphenyl]-1'-(3-hydroxypyridine-2-carbonyl)-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]acetamide
• SMILES: O=C(Cn1c2c(c(=O)n3nc(-c4ccc(S(=O)N5CC(F)(F)C5)cc4)nc13)C1(CCN(C(=O)c3ncccc3O)CC1)OC2)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C35H28ClF5N8O6S/c36-22-14-20(35(39,40)41)5-8-23(22)43-26(51)15-48-24-16-55-33(9-12-46(13-10-33)31(53)28-25(50)2-1-11-42-28)27(24)30(52)49-32(48)44-29(45-49)19-3-6-21(7-4-19)56(54)47-17-34(37,38)18-47/h1-8,11,14,50H,9-10,12-13,15-18H2,(H,43,51)
• InChIKey: LZIXOTVPQYDJCG-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 164.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.17
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3,3-difluoroazetidin-1-yl)sulfinylphenyl]-1'-(3-hydroxypyridine-2-carbonyl)-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]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3,3-difluoroazetidin-1-yl)sulfinylphenyl]-1'-(3-hydroxypyridine-2-carbonyl)-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]acetamide (CID 177161815) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3,3-difluoroazetidin-1-yl)sulfinylphenyl]-1'-(3-hydroxypyridine-2-carbonyl)-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]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3,3-difluoroazetidin-1-yl)sulfinylphenyl]-1'-(3-hydroxypyridine-2-carbonyl)-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]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3,3-difluoroazetidin-1-yl)sulfinylphenyl]-1'-(3-hydroxypyridine-2-carbonyl)-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]acetamide is O=C(Cn1c2c(c(=O)n3nc(-c4ccc(S(=O)N5CC(F)(F)C5)cc4)nc13)C1(CCN(C(=O)c3ncccc3O)CC1)OC2)Nc1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3,3-difluoroazetidin-1-yl)sulfinylphenyl]-1'-(3-hydroxypyridine-2-carbonyl)-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]acetamide?

The InChIKey is LZIXOTVPQYDJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClF5N8O6S/c36-22-14-20(35(39,40)41)5-8-23(22)43-26(51)15-48-24-16-55-33(9-12-46(13-10-33)31(53)28-25(50)2-1-11-42-28)27(24)30(52)49-32(48)44-29(45-49)19-3-6-21(7-4-19)56(54)47-17-34(37,38)18-47/h1-8,11,14,50H,9-10,12-13,15-18H2,(H,43,51).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3,3-difluoroazetidin-1-yl)sulfinylphenyl]-1'-(3-hydroxypyridine-2-carbonyl)-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]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3,3-difluoroazetidin-1-yl)sulfinylphenyl]-1'-(3-hydroxypyridine-2-carbonyl)-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]acetamide has a molecular weight of 819.17 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3,3-difluoroazetidin-1-yl)sulfinylphenyl]-1'-(3-hydroxypyridine-2-carbonyl)-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]acetamide is sourced from PubChem (CID 177161815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).