N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1R,5R,6R,12'R)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(3-hydroxypyridine-2-carbonyl)-10'-methyl-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide

C36H33ClF3N7O5 — CID 177163091

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1R,5R,6R,12'R)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(3-hydroxypyridine-2-carbonyl)-10'-methyl-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1R,5R,6R,12'R)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(3-hydroxypyridine-2-carbonyl)-10'-methyl-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide (PubChem CID 177163091) has the molecular formula C36H33ClF3N7O5 and a molecular weight of 736.15 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1R,5R,6R,12'R)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(3-hydroxypyridine-2-carbonyl)-10'-methyl-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1R,5R,6R,12'R)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(3-hydroxypyridine-2-carbonyl)-10'-methyl-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide
• PubChem CID: 177163091
• Molecular Formula: C36H33ClF3N7O5
• Molecular Weight: 736.15 g/mol
• Exact Mass: 735.22
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1R,5R,6R,12'R)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(3-hydroxypyridine-2-carbonyl)-10'-methyl-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide
• SMILES: CC12C[C@@H]1[C@@]1(CCN(C(=O)c3ncccc3O)[C@@H]3CC[C@@H]31)c1c2n(CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)c2nc(C3=CCOCC3)nn2c1=O
• InChI: InChI=1S/C36H33ClF3N7O5/c1-34-16-25(34)35(10-12-45(23-7-5-20(23)35)32(51)28-24(48)3-2-11-41-28)27-29(34)46(17-26(49)42-22-6-4-19(15-21(22)37)36(38,39)40)33-43-30(44-47(33)31(27)50)18-8-13-52-14-9-18/h2-4,6,8,11,15,20,23,25,48H,5,7,9-10,12-14,16-17H2,1H3,(H,42,49)/t20-,23+,25-,34?,35-/m0/s1
• InChIKey: GUHKXTDNNOKAJT-YYBRQDNCSA-N
• XLogP: 4.96
• TPSA: 143.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.15
LogP ≤ 5	4.96
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-[(1R,5R,6R,12'R)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(3-hydroxypyridine-2-carbonyl)-10'-methyl-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1R,5R,6R,12'R)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(3-hydroxypyridine-2-carbonyl)-10'-methyl-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide (CID 177163091) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1R,5R,6R,12'R)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(3-hydroxypyridine-2-carbonyl)-10'-methyl-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1R,5R,6R,12'R)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(3-hydroxypyridine-2-carbonyl)-10'-methyl-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1R,5R,6R,12'R)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(3-hydroxypyridine-2-carbonyl)-10'-methyl-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide is CC12C[C@@H]1[C@@]1(CCN(C(=O)c3ncccc3O)[C@@H]3CC[C@@H]31)c1c2n(CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)c2nc(C3=CCOCC3)nn2c1=O.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1R,5R,6R,12'R)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(3-hydroxypyridine-2-carbonyl)-10'-methyl-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide?

The InChIKey is GUHKXTDNNOKAJT-YYBRQDNCSA-N. The full InChI is InChI=1S/C36H33ClF3N7O5/c1-34-16-25(34)35(10-12-45(23-7-5-20(23)35)32(51)28-24(48)3-2-11-41-28)27-29(34)46(17-26(49)42-22-6-4-19(15-21(22)37)36(38,39)40)33-43-30(44-47(33)31(27)50)18-8-13-52-14-9-18/h2-4,6,8,11,15,20,23,25,48H,5,7,9-10,12-14,16-17H2,1H3,(H,42,49)/t20-,23+,25-,34?,35-/m0/s1.

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1R,5R,6R,12'R)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(3-hydroxypyridine-2-carbonyl)-10'-methyl-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1R,5R,6R,12'R)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(3-hydroxypyridine-2-carbonyl)-10'-methyl-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide has a molecular weight of 736.15 g/mol, XLogP of 4.96, 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-[(1R,5R,6R,12'R)-5'-(3,6-dihydro-2H-pyran-4-yl)-2-(3-hydroxypyridine-2-carbonyl)-10'-methyl-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]acetamide is sourced from PubChem (CID 177163091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).