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

C33H41F3N4O4 — CID 57390222

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

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(3-methoxypropyl)-7-(morpholin-4-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (PubChem CID 57390222) has the molecular formula C33H41F3N4O4 and a molecular weight of 614.71 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(3-methoxypropyl)-7-(morpholin-4-ylmethyl)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)-7-(morpholin-4-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
• PubChem CID: 57390222
• Molecular Formula: C33H41F3N4O4
• Molecular Weight: 614.71 g/mol
• Exact Mass: 614.31
• IUPAC Name: (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(3-methoxypropyl)-7-(morpholin-4-ylmethyl)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)ccc(CN3CCOCC3)c21
• InChI: InChI=1S/C33H41F3N4O4/c1-43-14-2-11-39-20-23(30-28(35)7-3-22(31(30)39)19-38-12-15-44-16-13-38)21-40(25-5-6-25)32(41)26-18-37-10-9-33(26,42)24-4-8-27(34)29(36)17-24/h3-4,7-8,17,20,25-26,37,42H,2,5-6,9-16,18-19,21H2,1H3/t26-,33+/m1/s1
• InChIKey: RPKQQZBIQPFJRD-NYFMKLKXSA-N
• XLogP: 3.92
• TPSA: 79.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.71
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-7-(morpholin-4-ylmethyl)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)-7-(morpholin-4-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (CID 57390222) is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(3-methoxypropyl)-7-(morpholin-4-ylmethyl)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)-7-(morpholin-4-ylmethyl)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)-7-(morpholin-4-ylmethyl)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)ccc(CN3CCOCC3)c21.

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

The InChIKey is RPKQQZBIQPFJRD-NYFMKLKXSA-N. The full InChI is InChI=1S/C33H41F3N4O4/c1-43-14-2-11-39-20-23(30-28(35)7-3-22(31(30)39)19-38-12-15-44-16-13-38)21-40(25-5-6-25)32(41)26-18-37-10-9-33(26,42)24-4-8-27(34)29(36)17-24/h3-4,7-8,17,20,25-26,37,42H,2,5-6,9-16,18-19,21H2,1H3/t26-,33+/m1/s1.

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

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(3-methoxypropyl)-7-(morpholin-4-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide has a molecular weight of 614.71 g/mol, XLogP of 3.92, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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)-7-(morpholin-4-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 57390222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).