N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6R,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide

C35H33ClF3N7O5 — CID 176829804

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6R,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6R,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide (PubChem CID 176829804) has the molecular formula C35H33ClF3N7O5 and a molecular weight of 724.14 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6R,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6R,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide
• PubChem CID: 176829804
• Molecular Formula: C35H33ClF3N7O5
• Molecular Weight: 724.14 g/mol
• Exact Mass: 723.22
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6R,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide
• SMILES: C[C@@H]1CC2(CCN(C(=O)c3ncccc3O)[C@H]3CC[C@H]32)c2c1n(CC(=O)Nc1ccc(C(F)(F)F)cc1Cl)c1nc(C3=CCOCC3)nn1c2=O
• InChI: InChI=1S/C35H33ClF3N7O5/c1-18-16-34(10-12-44(24-7-5-21(24)34)32(50)28-25(47)3-2-11-40-28)27-29(18)45(17-26(48)41-23-6-4-20(15-22(23)36)35(37,38)39)33-42-30(43-46(33)31(27)49)19-8-13-51-14-9-19/h2-4,6,8,11,15,18,21,24,47H,5,7,9-10,12-14,16-17H2,1H3,(H,41,48)/t18-,21-,24+,34?/m1/s1
• InChIKey: SQKLFEDXJHJITJ-SLYDVPNQSA-N
• XLogP: 5.18
• TPSA: 143.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.14
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6R,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6R,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide (CID 176829804) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6R,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6R,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6R,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide is C[C@@H]1CC2(CCN(C(=O)c3ncccc3O)[C@H]3CC[C@H]32)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-[(1'S,6R,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide?

The InChIKey is SQKLFEDXJHJITJ-SLYDVPNQSA-N. The full InChI is InChI=1S/C35H33ClF3N7O5/c1-18-16-34(10-12-44(24-7-5-21(24)34)32(50)28-25(47)3-2-11-40-28)27-29(18)45(17-26(48)41-23-6-4-20(15-22(23)36)35(37,38)39)33-42-30(43-46(33)31(27)49)19-8-13-51-14-9-19/h2-4,6,8,11,15,18,21,24,47H,5,7,9-10,12-14,16-17H2,1H3,(H,41,48)/t18-,21-,24+,34?/m1/s1.

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6R,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6R,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide has a molecular weight of 724.14 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6R,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide is sourced from PubChem (CID 176829804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).