N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-11-[4-[2-[(2-fluoro-3-hydroxypropyl)amino]ethylamino]phenyl]-1'-(3-hydroxypyridine-2-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]acetamide

C38H38ClF4N9O6 — CID 177162379

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-11-[4-[2-[(2-fluoro-3-hydroxypropyl)amino]ethylamino]phenyl]-1'-(3-hydroxypyridine-2-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]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-11-[4-[2-[(2-fluoro-3-hydroxypropyl)amino]ethylamino]phenyl]-1'-(3-hydroxypyridine-2-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]acetamide (PubChem CID 177162379) has the molecular formula C38H38ClF4N9O6 and a molecular weight of 828.22 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-11-[4-[2-[(2-fluoro-3-hydroxypropyl)amino]ethylamino]phenyl]-1'-(3-hydroxypyridine-2-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]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-11-[4-[2-[(2-fluoro-3-hydroxypropyl)amino]ethylamino]phenyl]-1'-(3-hydroxypyridine-2-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]acetamide
• PubChem CID: 177162379
• Molecular Formula: C38H38ClF4N9O6
• Molecular Weight: 828.22 g/mol
• Exact Mass: 827.26
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-11-[4-[2-[(2-fluoro-3-hydroxypropyl)amino]ethylamino]phenyl]-1'-(3-hydroxypyridine-2-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]acetamide
• SMILES: C[C@H]1OC2(CCN(C(=O)c3ncccc3O)CC2)c2c1n(CC(=O)Nc1ccc(C(F)(F)F)cc1Cl)c1nc(-c3ccc(NCCNCC(F)CO)cc3)nn1c2=O
• InChI: InChI=1S/C38H38ClF4N9O6/c1-21-32-30(37(58-21)10-15-50(16-11-37)35(57)31-28(54)3-2-12-46-31)34(56)52-36(51(32)19-29(55)47-27-9-6-23(17-26(27)39)38(41,42)43)48-33(49-52)22-4-7-25(8-5-22)45-14-13-44-18-24(40)20-53/h2-9,12,17,21,24,44-45,53-54H,10-11,13-16,18-20H2,1H3,(H,47,55)/t21-,24?/m1/s1
• InChIKey: KVXDSTRLEMEOTA-CILPGNKCSA-N
• XLogP: 4.52
• TPSA: 188.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.22
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-11-[4-[2-[(2-fluoro-3-hydroxypropyl)amino]ethylamino]phenyl]-1'-(3-hydroxypyridine-2-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]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-11-[4-[2-[(2-fluoro-3-hydroxypropyl)amino]ethylamino]phenyl]-1'-(3-hydroxypyridine-2-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]acetamide (CID 177162379) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-11-[4-[2-[(2-fluoro-3-hydroxypropyl)amino]ethylamino]phenyl]-1'-(3-hydroxypyridine-2-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]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-11-[4-[2-[(2-fluoro-3-hydroxypropyl)amino]ethylamino]phenyl]-1'-(3-hydroxypyridine-2-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]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-11-[4-[2-[(2-fluoro-3-hydroxypropyl)amino]ethylamino]phenyl]-1'-(3-hydroxypyridine-2-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]acetamide is C[C@H]1OC2(CCN(C(=O)c3ncccc3O)CC2)c2c1n(CC(=O)Nc1ccc(C(F)(F)F)cc1Cl)c1nc(-c3ccc(NCCNCC(F)CO)cc3)nn1c2=O.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-11-[4-[2-[(2-fluoro-3-hydroxypropyl)amino]ethylamino]phenyl]-1'-(3-hydroxypyridine-2-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]acetamide?

The InChIKey is KVXDSTRLEMEOTA-CILPGNKCSA-N. The full InChI is InChI=1S/C38H38ClF4N9O6/c1-21-32-30(37(58-21)10-15-50(16-11-37)35(57)31-28(54)3-2-12-46-31)34(56)52-36(51(32)19-29(55)47-27-9-6-23(17-26(27)39)38(41,42)43)48-33(49-52)22-4-7-25(8-5-22)45-14-13-44-18-24(40)20-53/h2-9,12,17,21,24,44-45,53-54H,10-11,13-16,18-20H2,1H3,(H,47,55)/t21-,24?/m1/s1.

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-11-[4-[2-[(2-fluoro-3-hydroxypropyl)amino]ethylamino]phenyl]-1'-(3-hydroxypyridine-2-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]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-11-[4-[2-[(2-fluoro-3-hydroxypropyl)amino]ethylamino]phenyl]-1'-(3-hydroxypyridine-2-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]acetamide has a molecular weight of 828.22 g/mol, XLogP of 4.52, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-11-[4-[2-[(2-fluoro-3-hydroxypropyl)amino]ethylamino]phenyl]-1'-(3-hydroxypyridine-2-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]acetamide is sourced from PubChem (CID 177162379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).