N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-11-[4-(1-methyl-1,2,4-triazol-3-yl)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

C36H30ClF3N10O5 — CID 176829915

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-11-[4-(1-methyl-1,2,4-triazol-3-yl)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-[(6R)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-11-[4-(1-methyl-1,2,4-triazol-3-yl)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 176829915) has the molecular formula C36H30ClF3N10O5 and a molecular weight of 775.15 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-11-[4-(1-methyl-1,2,4-triazol-3-yl)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-[(6R)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-11-[4-(1-methyl-1,2,4-triazol-3-yl)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: 176829915
• Molecular Formula: C36H30ClF3N10O5
• Molecular Weight: 775.15 g/mol
• Exact Mass: 774.20
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-11-[4-(1-methyl-1,2,4-triazol-3-yl)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: C[C@H]1OC2(CCN(C(=O)c3ncccc3O)CC2)c2c1n(CC(=O)Nc1ccc(C(F)(F)F)cc1Cl)c1nc(-c3ccc(-c4ncn(C)n4)cc3)nn1c2=O
• InChI: InChI=1S/C36H30ClF3N10O5/c1-19-29-27(35(55-19)11-14-48(15-12-35)33(54)28-25(51)4-3-13-41-28)32(53)50-34(44-31(46-50)21-7-5-20(6-8-21)30-42-18-47(2)45-30)49(29)17-26(52)43-24-10-9-22(16-23(24)37)36(38,39)40/h3-10,13,16,18-19,51H,11-12,14-15,17H2,1-2H3,(H,43,52)/t19-/m1/s1
• InChIKey: OYPDUZDBMAHZAN-LJQANCHMSA-N
• XLogP: 4.99
• TPSA: 174.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.15
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-11-[4-(1-methyl-1,2,4-triazol-3-yl)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-[(6R)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-11-[4-(1-methyl-1,2,4-triazol-3-yl)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 176829915) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-11-[4-(1-methyl-1,2,4-triazol-3-yl)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-[(6R)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-11-[4-(1-methyl-1,2,4-triazol-3-yl)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-[(6R)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-11-[4-(1-methyl-1,2,4-triazol-3-yl)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 C[C@H]1OC2(CCN(C(=O)c3ncccc3O)CC2)c2c1n(CC(=O)Nc1ccc(C(F)(F)F)cc1Cl)c1nc(-c3ccc(-c4ncn(C)n4)cc3)nn1c2=O.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-11-[4-(1-methyl-1,2,4-triazol-3-yl)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 OYPDUZDBMAHZAN-LJQANCHMSA-N. The full InChI is InChI=1S/C36H30ClF3N10O5/c1-19-29-27(35(55-19)11-14-48(15-12-35)33(54)28-25(51)4-3-13-41-28)32(53)50-34(44-31(46-50)21-7-5-20(6-8-21)30-42-18-47(2)45-30)49(29)17-26(52)43-24-10-9-22(16-23(24)37)36(38,39)40/h3-10,13,16,18-19,51H,11-12,14-15,17H2,1-2H3,(H,43,52)/t19-/m1/s1.

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(6R)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-11-[4-(1-methyl-1,2,4-triazol-3-yl)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-[(6R)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-11-[4-(1-methyl-1,2,4-triazol-3-yl)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 775.15 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 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)-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-11-[4-(1-methyl-1,2,4-triazol-3-yl)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 176829915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).