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

C28H32F3N3O3 — CID 57392013

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

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (PubChem CID 57392013) has the molecular formula C28H32F3N3O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(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-(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
• PubChem CID: 57392013
• Molecular Formula: C28H32F3N3O3
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.24
• IUPAC Name: (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
• SMILES: COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21
• InChI: InChI=1S/C28H32F3N3O3/c1-37-13-3-12-33-16-18(26-23(30)4-2-5-25(26)33)17-34(20-7-8-20)27(35)21-15-32-11-10-28(21,36)19-6-9-22(29)24(31)14-19/h2,4-6,9,14,16,20-21,32,36H,3,7-8,10-13,15,17H2,1H3/t21-,28+/m1/s1
• InChIKey: QETRMJYOTVAWOJ-PIKZIKFNSA-N
• XLogP: 4.08
• TPSA: 66.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(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-(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (CID 57392013) is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(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-(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-(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21.

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

The InChIKey is QETRMJYOTVAWOJ-PIKZIKFNSA-N. The full InChI is InChI=1S/C28H32F3N3O3/c1-37-13-3-12-33-16-18(26-23(30)4-2-5-25(26)33)17-34(20-7-8-20)27(35)21-15-32-11-10-28(21,36)19-6-9-22(29)24(31)14-19/h2,4-6,9,14,16,20-21,32,36H,3,7-8,10-13,15,17H2,1H3/t21-,28+/m1/s1.

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

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 57392013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).