(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide

C33H33F3N8O5 — CID 171513581

About (10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide

(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide (PubChem CID 171513581) has the molecular formula C33H33F3N8O5 and a molecular weight of 678.67 g/mol. Its IUPAC name is (10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide.

Molecular Properties

• Compound Name: (10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
• PubChem CID: 171513581
• Molecular Formula: C33H33F3N8O5
• Molecular Weight: 678.67 g/mol
• Exact Mass: 678.25
• IUPAC Name: (10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
• SMILES: Cc1cc(C(F)(F)F)ccc1NC(=O)[C@@H]1C[C@@H](C)c2c(N3CCN(C(=O)c4ncccc4O)CC3)c(=O)n3nc(C4=CCOCC4)nc3n21
• InChI: InChI=1S/C33H33F3N8O5/c1-18-16-21(33(34,35)36)5-6-22(18)38-29(46)23-17-19(2)26-27(41-10-12-42(13-11-41)30(47)25-24(45)4-3-9-37-25)31(48)44-32(43(23)26)39-28(40-44)20-7-14-49-15-8-20/h3-7,9,16,19,23,45H,8,10-15,17H2,1-2H3,(H,38,46)/t19-,23+/m1/s1
• InChIKey: JFIIFCFBIBLDBU-XXBNENTESA-N
• XLogP: 3.77
• TPSA: 147.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.67
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The IUPAC name of (10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide (CID 171513581) is (10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide.

What is the SMILES notation for (10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The canonical SMILES for (10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide is Cc1cc(C(F)(F)F)ccc1NC(=O)[C@@H]1C[C@@H](C)c2c(N3CCN(C(=O)c4ncccc4O)CC3)c(=O)n3nc(C4=CCOCC4)nc3n21.

What is the InChIKey of (10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The InChIKey is JFIIFCFBIBLDBU-XXBNENTESA-N. The full InChI is InChI=1S/C33H33F3N8O5/c1-18-16-21(33(34,35)36)5-6-22(18)38-29(46)23-17-19(2)26-27(41-10-12-42(13-11-41)30(47)25-24(45)4-3-9-37-25)31(48)44-32(43(23)26)39-28(40-44)20-7-14-49-15-8-20/h3-7,9,16,19,23,45H,8,10-15,17H2,1-2H3,(H,38,46)/t19-,23+/m1/s1.

What are the key properties of (10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide has a molecular weight of 678.67 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide is sourced from PubChem (CID 171513581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).