N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R,6R)-11-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-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

C32H28ClF4N7O6 — CID 176829894

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R,6R)-11-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-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-[(3'R,4R,6R)-11-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-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 176829894) has the molecular formula C32H28ClF4N7O6 and a molecular weight of 718.06 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R,6R)-11-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-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-[(3'R,4R,6R)-11-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-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: 176829894
• Molecular Formula: C32H28ClF4N7O6
• Molecular Weight: 718.06 g/mol
• Exact Mass: 717.17
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R,6R)-11-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-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]1O[C@]2(CCN(C(=O)c3ncccc3O)C[C@H]2F)c2c1n(CC(=O)Nc1ccc(C(F)(F)F)cc1Cl)c1nc(C3=CCOCC3)nn1c2=O
• InChI: InChI=1S/C32H28ClF4N7O6/c1-16-26-24(31(50-16)8-10-42(14-22(31)34)29(48)25-21(45)3-2-9-38-25)28(47)44-30(40-27(41-44)17-6-11-49-12-7-17)43(26)15-23(46)39-20-5-4-18(13-19(20)33)32(35,36)37/h2-6,9,13,16,22,45H,7-8,10-12,14-15H2,1H3,(H,39,46)/t16-,22-,31+/m1/s1
• InChIKey: ZPJVNTNYMYMCIW-QPCZJUNGSA-N
• XLogP: 4.28
• TPSA: 153.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.06
LogP ≤ 5	4.28
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-[(3'R,4R,6R)-11-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-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-[(3'R,4R,6R)-11-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-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 176829894) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R,6R)-11-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-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-[(3'R,4R,6R)-11-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-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-[(3'R,4R,6R)-11-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-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]1O[C@]2(CCN(C(=O)c3ncccc3O)C[C@H]2F)c2c1n(CC(=O)Nc1ccc(C(F)(F)F)cc1Cl)c1nc(C3=CCOCC3)nn1c2=O.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R,6R)-11-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-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 ZPJVNTNYMYMCIW-QPCZJUNGSA-N. The full InChI is InChI=1S/C32H28ClF4N7O6/c1-16-26-24(31(50-16)8-10-42(14-22(31)34)29(48)25-21(45)3-2-9-38-25)28(47)44-30(40-27(41-44)17-6-11-49-12-7-17)43(26)15-23(46)39-20-5-4-18(13-19(20)33)32(35,36)37/h2-6,9,13,16,22,45H,7-8,10-12,14-15H2,1H3,(H,39,46)/t16-,22-,31+/m1/s1.

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R,6R)-11-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-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-[(3'R,4R,6R)-11-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-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 718.06 g/mol, XLogP of 4.28, 5 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-[(3'R,4R,6R)-11-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-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 176829894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).