N-[2-[[(3R)-1-[1-[4-fluoro-3-(iodomethyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H29F4IN4O2 — CID 89357815

About N-[2-[[(3R)-1-[1-[4-fluoro-3-(iodomethyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-[1-[4-fluoro-3-(iodomethyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 89357815) has the molecular formula C26H29F4IN4O2 and a molecular weight of 632.44 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[1-[4-fluoro-3-(iodomethyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3R)-1-[1-[4-fluoro-3-(iodomethyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 89357815
• Molecular Formula: C26H29F4IN4O2
• Molecular Weight: 632.44 g/mol
• Exact Mass: 632.13
• IUPAC Name: N-[2-[[(3R)-1-[1-[4-fluoro-3-(iodomethyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCN(c3ccc(F)c(CI)c3)CC2)C1
• InChI: InChI=1S/C26H29F4IN4O2/c27-23-5-4-22(13-18(23)14-31)34-10-7-21(8-11-34)35-9-6-20(16-35)33-24(36)15-32-25(37)17-2-1-3-19(12-17)26(28,29)30/h1-5,12-13,20-21H,6-11,14-16H2,(H,32,37)(H,33,36)/t20-/m1/s1
• InChIKey: FWBDCBNWTRNPNT-HXUWFJFHSA-N
• XLogP: 4.37
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.44
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-[[(3R)-1-[1-[4-fluoro-3-(iodomethyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3R)-1-[1-[4-fluoro-3-(iodomethyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 89357815) is N-[2-[[(3R)-1-[1-[4-fluoro-3-(iodomethyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(3R)-1-[1-[4-fluoro-3-(iodomethyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3R)-1-[1-[4-fluoro-3-(iodomethyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCN(c3ccc(F)c(CI)c3)CC2)C1.

What is the InChIKey of N-[2-[[(3R)-1-[1-[4-fluoro-3-(iodomethyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is FWBDCBNWTRNPNT-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29F4IN4O2/c27-23-5-4-22(13-18(23)14-31)34-10-7-21(8-11-34)35-9-6-20(16-35)33-24(36)15-32-25(37)17-2-1-3-19(12-17)26(28,29)30/h1-5,12-13,20-21H,6-11,14-16H2,(H,32,37)(H,33,36)/t20-/m1/s1.

What are the key properties of N-[2-[[(3R)-1-[1-[4-fluoro-3-(iodomethyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(3R)-1-[1-[4-fluoro-3-(iodomethyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 632.44 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3R)-1-[1-[4-fluoro-3-(iodomethyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 89357815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).