N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxy-2-methylpyridine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one

C32H32ClF3N8O5 — CID 171513658

About N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxy-2-methylpyridine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one

N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxy-2-methylpyridine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one (PubChem CID 171513658) has the molecular formula C32H32ClF3N8O5 and a molecular weight of 701.11 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxy-2-methylpyridine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxy-2-methylpyridine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one
• PubChem CID: 171513658
• Molecular Formula: C32H32ClF3N8O5
• Molecular Weight: 701.11 g/mol
• Exact Mass: 700.21
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxy-2-methylpyridine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one
• SMILES: Cc1nccc(C(=O)N2CCN(c3c4n(c5nc(C6=CCOCC6)nn5c3=O)CCC4)CC2)c1O.O=CNc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C24H27N7O4.C8H5ClF3NO/c1-15-20(32)17(4-7-25-15)22(33)29-11-9-28(10-12-29)19-18-3-2-8-30(18)24-26-21(27-31(24)23(19)34)16-5-13-35-14-6-16;9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h4-5,7,32H,2-3,6,8-14H2,1H3;1-4H,(H,13,14)
• InChIKey: DLDKYOGYUPDMRQ-UHFFFAOYSA-N
• XLogP: 3.94
• 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	701.11
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxy-2-methylpyridine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxy-2-methylpyridine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one (CID 171513658) is N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxy-2-methylpyridine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxy-2-methylpyridine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxy-2-methylpyridine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one is Cc1nccc(C(=O)N2CCN(c3c4n(c5nc(C6=CCOCC6)nn5c3=O)CCC4)CC2)c1O.O=CNc1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxy-2-methylpyridine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one?

The InChIKey is DLDKYOGYUPDMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4.C8H5ClF3NO/c1-15-20(32)17(4-7-25-15)22(33)29-11-9-28(10-12-29)19-18-3-2-8-30(18)24-26-21(27-31(24)23(19)34)16-5-13-35-14-6-16;9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h4-5,7,32H,2-3,6,8-14H2,1H3;1-4H,(H,13,14).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxy-2-methylpyridine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one?

N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxy-2-methylpyridine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one has a molecular weight of 701.11 g/mol, XLogP of 3.94, 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]formamide;4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxy-2-methylpyridine-4-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-7-one is sourced from PubChem (CID 171513658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).