(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1,7-bis(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide

C32H40F3N3O4 — CID 57397296

About (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1,7-bis(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1,7-bis(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (PubChem CID 57397296) has the molecular formula C32H40F3N3O4 and a molecular weight of 587.68 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1,7-bis(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1,7-bis(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
• PubChem CID: 57397296
• Molecular Formula: C32H40F3N3O4
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.30
• IUPAC Name: (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1,7-bis(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
• SMILES: COCCCc1ccc(F)c2c(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)cn(CCCOC)c12
• InChI: InChI=1S/C32H40F3N3O4/c1-41-15-3-5-21-6-10-27(34)29-22(19-37(30(21)29)14-4-16-42-2)20-38(24-8-9-24)31(39)25-18-36-13-12-32(25,40)23-7-11-26(33)28(35)17-23/h6-7,10-11,17,19,24-25,36,40H,3-5,8-9,12-16,18,20H2,1-2H3/t25-,32+/m1/s1
• InChIKey: AKMRUTYKQUCDPI-GOXGLGGOSA-N
• XLogP: 4.66
• TPSA: 75.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1,7-bis(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1,7-bis(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (CID 57397296) is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1,7-bis(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1,7-bis(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

The canonical SMILES for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1,7-bis(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is COCCCc1ccc(F)c2c(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)cn(CCCOC)c12.

What is the InChIKey of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1,7-bis(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

The InChIKey is AKMRUTYKQUCDPI-GOXGLGGOSA-N. The full InChI is InChI=1S/C32H40F3N3O4/c1-41-15-3-5-21-6-10-27(34)29-22(19-37(30(21)29)14-4-16-42-2)20-38(24-8-9-24)31(39)25-18-36-13-12-32(25,40)23-7-11-26(33)28(35)17-23/h6-7,10-11,17,19,24-25,36,40H,3-5,8-9,12-16,18,20H2,1-2H3/t25-,32+/m1/s1.

What are the key properties of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1,7-bis(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1,7-bis(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide has a molecular weight of 587.68 g/mol, XLogP of 4.66, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1,7-bis(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 57397296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).