(12R)-8-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-(3,6-dihydro-2H-pyran-4-yl)-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

C32H30ClF3N8O5 — CID 171513677

About (12R)-8-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-(3,6-dihydro-2H-pyran-4-yl)-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

(12R)-8-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-(3,6-dihydro-2H-pyran-4-yl)-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 171513677) has the molecular formula C32H30ClF3N8O5 and a molecular weight of 699.09 g/mol. Its IUPAC name is (12R)-8-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-(3,6-dihydro-2H-pyran-4-yl)-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: (12R)-8-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-(3,6-dihydro-2H-pyran-4-yl)-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: 171513677
• Molecular Formula: C32H30ClF3N8O5
• Molecular Weight: 699.09 g/mol
• Exact Mass: 698.20
• IUPAC Name: (12R)-8-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-(3,6-dihydro-2H-pyran-4-yl)-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]1CCc2c(N3CCN(C(=O)c4nccc(Cl)c4O)CC3)c(=O)n3nc(C4=CCOCC4)nc3n21
• InChI: InChI=1S/C32H30ClF3N8O5/c1-17-16-19(32(34,35)36)2-3-21(17)38-28(46)23-5-4-22-25(30(48)44-31(43(22)23)39-27(40-44)18-7-14-49-15-8-18)41-10-12-42(13-11-41)29(47)24-26(45)20(33)6-9-37-24/h2-3,6-7,9,16,23,45H,4-5,8,10-15H2,1H3,(H,38,46)/t23-/m1/s1
• InChIKey: NQCVYPSJKLMIQC-HSZRJFAPSA-N
• XLogP: 3.86
• 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	699.09
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (12R)-8-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-(3,6-dihydro-2H-pyran-4-yl)-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 (12R)-8-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-(3,6-dihydro-2H-pyran-4-yl)-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 171513677) is (12R)-8-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-(3,6-dihydro-2H-pyran-4-yl)-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 (12R)-8-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-(3,6-dihydro-2H-pyran-4-yl)-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 (12R)-8-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-(3,6-dihydro-2H-pyran-4-yl)-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]1CCc2c(N3CCN(C(=O)c4nccc(Cl)c4O)CC3)c(=O)n3nc(C4=CCOCC4)nc3n21.

What is the InChIKey of (12R)-8-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-(3,6-dihydro-2H-pyran-4-yl)-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 NQCVYPSJKLMIQC-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H30ClF3N8O5/c1-17-16-19(32(34,35)36)2-3-21(17)38-28(46)23-5-4-22-25(30(48)44-31(43(22)23)39-27(40-44)18-7-14-49-15-8-18)41-10-12-42(13-11-41)29(47)24-26(45)20(33)6-9-37-24/h2-3,6-7,9,16,23,45H,4-5,8,10-15H2,1H3,(H,38,46)/t23-/m1/s1.

What are the key properties of (12R)-8-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-(3,6-dihydro-2H-pyran-4-yl)-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?

(12R)-8-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-(3,6-dihydro-2H-pyran-4-yl)-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 699.09 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-8-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-(3,6-dihydro-2H-pyran-4-yl)-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 171513677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).