N-[[4-[[cyclopropyl-[2-(2,3,5-trifluorophenyl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C32H42F3N3O5 — CID 68616998

About N-[[4-[[cyclopropyl-[2-(2,3,5-trifluorophenyl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[[4-[[cyclopropyl-[2-(2,3,5-trifluorophenyl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 68616998) has the molecular formula C32H42F3N3O5 and a molecular weight of 605.70 g/mol. Its IUPAC name is N-[[4-[[cyclopropyl-[2-(2,3,5-trifluorophenyl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[[4-[[cyclopropyl-[2-(2,3,5-trifluorophenyl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• PubChem CID: 68616998
• Molecular Formula: C32H42F3N3O5
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.31
• IUPAC Name: N-[[4-[[cyclopropyl-[2-(2,3,5-trifluorophenyl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• SMILES: COCCCOc1cc(C(=O)N(CC2CNCC2CN(C(=O)Cc2cc(F)cc(F)c2F)C2CC2)C(C)C)ccc1OC
• InChI: InChI=1S/C32H42F3N3O5/c1-20(2)37(32(40)21-6-9-28(42-4)29(13-21)43-11-5-10-41-3)18-23-16-36-17-24(23)19-38(26-7-8-26)30(39)14-22-12-25(33)15-27(34)31(22)35/h6,9,12-13,15,20,23-24,26,36H,5,7-8,10-11,14,16-19H2,1-4H3
• InChIKey: DFFGHBTVFSDIPZ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[cyclopropyl-[2-(2,3,5-trifluorophenyl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The IUPAC name of N-[[4-[[cyclopropyl-[2-(2,3,5-trifluorophenyl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 68616998) is N-[[4-[[cyclopropyl-[2-(2,3,5-trifluorophenyl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[[4-[[cyclopropyl-[2-(2,3,5-trifluorophenyl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The canonical SMILES for N-[[4-[[cyclopropyl-[2-(2,3,5-trifluorophenyl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(CC2CNCC2CN(C(=O)Cc2cc(F)cc(F)c2F)C2CC2)C(C)C)ccc1OC.

What is the InChIKey of N-[[4-[[cyclopropyl-[2-(2,3,5-trifluorophenyl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The InChIKey is DFFGHBTVFSDIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F3N3O5/c1-20(2)37(32(40)21-6-9-28(42-4)29(13-21)43-11-5-10-41-3)18-23-16-36-17-24(23)19-38(26-7-8-26)30(39)14-22-12-25(33)15-27(34)31(22)35/h6,9,12-13,15,20,23-24,26,36H,5,7-8,10-11,14,16-19H2,1-4H3.

What are the key properties of N-[[4-[[cyclopropyl-[2-(2,3,5-trifluorophenyl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

N-[[4-[[cyclopropyl-[2-(2,3,5-trifluorophenyl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 605.70 g/mol, XLogP of 4.45, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[cyclopropyl-[2-(2,3,5-trifluorophenyl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 68616998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).