3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-piperidin-1-ylbenzamide

C29H27F5N6O3S — CID 17318284

About 3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-piperidin-1-ylbenzamide

3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-piperidin-1-ylbenzamide (PubChem CID 17318284) has the molecular formula C29H27F5N6O3S and a molecular weight of 634.63 g/mol. Its IUPAC name is 3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-piperidin-1-ylbenzamide
• PubChem CID: 17318284
• Molecular Formula: C29H27F5N6O3S
• Molecular Weight: 634.63 g/mol
• Exact Mass: 634.18
• IUPAC Name: 3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-piperidin-1-ylbenzamide
• SMILES: O=C(NC(=S)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H27F5N6O3S/c30-22-23(31)25(33)27(26(34)24(22)32)39-14-12-37(13-15-39)19-7-5-18(6-8-19)35-29(44)36-28(41)17-4-9-20(21(16-17)40(42)43)38-10-2-1-3-11-38/h4-9,16H,1-3,10-15H2,(H2,35,36,41,44)
• InChIKey: JCMGOBKTARRPBC-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 93.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.63
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-piperidin-1-ylbenzamide?

The IUPAC name of 3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-piperidin-1-ylbenzamide (CID 17318284) is 3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-piperidin-1-ylbenzamide.

What is the SMILES notation for 3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-piperidin-1-ylbenzamide?

The canonical SMILES for 3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-piperidin-1-ylbenzamide is O=C(NC(=S)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.

What is the InChIKey of 3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-piperidin-1-ylbenzamide?

The InChIKey is JCMGOBKTARRPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N6O3S/c30-22-23(31)25(33)27(26(34)24(22)32)39-14-12-37(13-15-39)19-7-5-18(6-8-19)35-29(44)36-28(41)17-4-9-20(21(16-17)40(42)43)38-10-2-1-3-11-38/h4-9,16H,1-3,10-15H2,(H2,35,36,41,44).

What are the key properties of 3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-piperidin-1-ylbenzamide?

3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-piperidin-1-ylbenzamide has a molecular weight of 634.63 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 17318284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).