N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[4-[methyl(methylsulfanyl)amino]phenyl]-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

C34H30ClF3N8O5S — CID 177161662

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[4-[methyl(methylsulfanyl)amino]phenyl]-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-[1'-(3-hydroxypyridine-2-carbonyl)-11-[4-[methyl(methylsulfanyl)amino]phenyl]-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 177161662) has the molecular formula C34H30ClF3N8O5S and a molecular weight of 755.18 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[4-[methyl(methylsulfanyl)amino]phenyl]-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-[1'-(3-hydroxypyridine-2-carbonyl)-11-[4-[methyl(methylsulfanyl)amino]phenyl]-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: 177161662
• Molecular Formula: C34H30ClF3N8O5S
• Molecular Weight: 755.18 g/mol
• Exact Mass: 754.17
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[4-[methyl(methylsulfanyl)amino]phenyl]-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: CSN(C)c1ccc(-c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CCN(C(=O)c3ncccc3O)CC2)OC4)cc1
• InChI: InChI=1S/C34H30ClF3N8O5S/c1-43(52-2)21-8-5-19(6-9-21)29-41-32-45(17-26(48)40-23-10-7-20(16-22(23)35)34(36,37)38)24-18-51-33(27(24)30(49)46(32)42-29)11-14-44(15-12-33)31(50)28-25(47)4-3-13-39-28/h3-10,13,16,47H,11-12,14-15,17-18H2,1-2H3,(H,40,48)
• InChIKey: ZTOIODDOGNGPNC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 147.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.18
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[4-[methyl(methylsulfanyl)amino]phenyl]-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-[1'-(3-hydroxypyridine-2-carbonyl)-11-[4-[methyl(methylsulfanyl)amino]phenyl]-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 177161662) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[4-[methyl(methylsulfanyl)amino]phenyl]-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-[1'-(3-hydroxypyridine-2-carbonyl)-11-[4-[methyl(methylsulfanyl)amino]phenyl]-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-[1'-(3-hydroxypyridine-2-carbonyl)-11-[4-[methyl(methylsulfanyl)amino]phenyl]-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 CSN(C)c1ccc(-c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CCN(C(=O)c3ncccc3O)CC2)OC4)cc1.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[4-[methyl(methylsulfanyl)amino]phenyl]-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 ZTOIODDOGNGPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClF3N8O5S/c1-43(52-2)21-8-5-19(6-9-21)29-41-32-45(17-26(48)40-23-10-7-20(16-22(23)35)34(36,37)38)24-18-51-33(27(24)30(49)46(32)42-29)11-14-44(15-12-33)31(50)28-25(47)4-3-13-39-28/h3-10,13,16,47H,11-12,14-15,17-18H2,1-2H3,(H,40,48).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[4-[methyl(methylsulfanyl)amino]phenyl]-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-[1'-(3-hydroxypyridine-2-carbonyl)-11-[4-[methyl(methylsulfanyl)amino]phenyl]-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 755.18 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[4-[methyl(methylsulfanyl)amino]phenyl]-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 177161662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).