N-[3-[1-[3-[2-[4-[difluoro(phosphanyl)methyl]phenyl]-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C37H40F2N3OP — CID 142203865

About N-[3-[1-[3-[2-[4-[difluoro(phosphanyl)methyl]phenyl]-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[3-[2-[4-[difluoro(phosphanyl)methyl]phenyl]-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 142203865) has the molecular formula C37H40F2N3OP and a molecular weight of 611.72 g/mol. Its IUPAC name is N-[3-[1-[3-[2-[4-[difluoro(phosphanyl)methyl]phenyl]-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-[2-[4-[difluoro(phosphanyl)methyl]phenyl]-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• PubChem CID: 142203865
• Molecular Formula: C37H40F2N3OP
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.29
• IUPAC Name: N-[3-[1-[3-[2-[4-[difluoro(phosphanyl)methyl]phenyl]-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1cccc(C2CCN(CCCc3c(-c4ccc(C(F)(F)P)cc4)[nH]c4c3ccc3ccccc34)CC2)c1
• InChI: InChI=1S/C37H40F2N3OP/c1-24(2)36(43)40-30-9-5-8-28(23-30)25-18-21-42(22-19-25)20-6-11-32-33-17-14-26-7-3-4-10-31(26)35(33)41-34(32)27-12-15-29(16-13-27)37(38,39)44/h3-5,7-10,12-17,23-25,41H,6,11,18-22,44H2,1-2H3,(H,40,43)
• InChIKey: BHINVBQRPXFAPG-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[2-[4-[difluoro(phosphanyl)methyl]phenyl]-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[3-[1-[3-[2-[4-[difluoro(phosphanyl)methyl]phenyl]-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 142203865) is N-[3-[1-[3-[2-[4-[difluoro(phosphanyl)methyl]phenyl]-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[1-[3-[2-[4-[difluoro(phosphanyl)methyl]phenyl]-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[3-[1-[3-[2-[4-[difluoro(phosphanyl)methyl]phenyl]-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(CCCc3c(-c4ccc(C(F)(F)P)cc4)[nH]c4c3ccc3ccccc34)CC2)c1.

What is the InChIKey of N-[3-[1-[3-[2-[4-[difluoro(phosphanyl)methyl]phenyl]-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The InChIKey is BHINVBQRPXFAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F2N3OP/c1-24(2)36(43)40-30-9-5-8-28(23-30)25-18-21-42(22-19-25)20-6-11-32-33-17-14-26-7-3-4-10-31(26)35(33)41-34(32)27-12-15-29(16-13-27)37(38,39)44/h3-5,7-10,12-17,23-25,41H,6,11,18-22,44H2,1-2H3,(H,40,43).

What are the key properties of N-[3-[1-[3-[2-[4-[difluoro(phosphanyl)methyl]phenyl]-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

N-[3-[1-[3-[2-[4-[difluoro(phosphanyl)methyl]phenyl]-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 611.72 g/mol, XLogP of 9.32, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-[2-[4-[difluoro(phosphanyl)methyl]phenyl]-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 142203865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).