N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C32H38I2N2O2 — CID 89382966

About N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 89382966) has the molecular formula C32H38I2N2O2 and a molecular weight of 736.48 g/mol. Its IUPAC name is N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• PubChem CID: 89382966
• Molecular Formula: C32H38I2N2O2
• Molecular Weight: 736.48 g/mol
• Exact Mass: 736.10
• IUPAC Name: N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1cccc(C2CCN(CC[C@H](Oc3ccc(CI)c(CI)c3)c3ccccc3)CC2)c1
• InChI: InChI=1S/C32H38I2N2O2/c1-23(2)32(37)35-29-10-6-9-26(19-29)24-13-16-36(17-14-24)18-15-31(25-7-4-3-5-8-25)38-30-12-11-27(21-33)28(20-30)22-34/h3-12,19-20,23-24,31H,13-18,21-22H2,1-2H3,(H,35,37)/t31-/m0/s1
• InChIKey: HUWCFGWUMVKUBE-HKBQPEDESA-N
• XLogP: 8.54
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.48
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 89382966) is N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(CC[C@H](Oc3ccc(CI)c(CI)c3)c3ccccc3)CC2)c1.

What is the InChIKey of N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The InChIKey is HUWCFGWUMVKUBE-HKBQPEDESA-N. The full InChI is InChI=1S/C32H38I2N2O2/c1-23(2)32(37)35-29-10-6-9-26(19-29)24-13-16-36(17-14-24)18-15-31(25-7-4-3-5-8-25)38-30-12-11-27(21-33)28(20-30)22-34/h3-12,19-20,23-24,31H,13-18,21-22H2,1-2H3,(H,35,37)/t31-/m0/s1.

What are the key properties of N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 736.48 g/mol, XLogP of 8.54, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 89382966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).