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

C32H36F3N5O3 — CID 57398982

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

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(imidazol-1-ylmethyl)-1-(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (PubChem CID 57398982) has the molecular formula C32H36F3N5O3 and a molecular weight of 595.67 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(imidazol-1-ylmethyl)-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-7-(imidazol-1-ylmethyl)-1-(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
• PubChem CID: 57398982
• Molecular Formula: C32H36F3N5O3
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.28
• IUPAC Name: (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(imidazol-1-ylmethyl)-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)ccc(Cn3ccnc3)c21
• InChI: InChI=1S/C32H36F3N5O3/c1-43-14-2-12-39-18-22(29-27(34)7-3-21(30(29)39)17-38-13-11-37-20-38)19-40(24-5-6-24)31(41)25-16-36-10-9-32(25,42)23-4-8-26(33)28(35)15-23/h3-4,7-8,11,13,15,18,20,24-25,36,42H,2,5-6,9-10,12,14,16-17,19H2,1H3/t25-,32+/m1/s1
• InChIKey: AJMOXIHRFKBMKQ-GOXGLGGOSA-N
• XLogP: 4.33
• TPSA: 84.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	4.33
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-7-(imidazol-1-ylmethyl)-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-7-(imidazol-1-ylmethyl)-1-(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (CID 57398982) is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(imidazol-1-ylmethyl)-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-7-(imidazol-1-ylmethyl)-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-7-(imidazol-1-ylmethyl)-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)ccc(Cn3ccnc3)c21.

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

The InChIKey is AJMOXIHRFKBMKQ-GOXGLGGOSA-N. The full InChI is InChI=1S/C32H36F3N5O3/c1-43-14-2-12-39-18-22(29-27(34)7-3-21(30(29)39)17-38-13-11-37-20-38)19-40(24-5-6-24)31(41)25-16-36-10-9-32(25,42)23-4-8-26(33)28(35)15-23/h3-4,7-8,11,13,15,18,20,24-25,36,42H,2,5-6,9-10,12,14,16-17,19H2,1H3/t25-,32+/m1/s1.

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

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(imidazol-1-ylmethyl)-1-(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide has a molecular weight of 595.67 g/mol, XLogP of 4.33, 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-7-(imidazol-1-ylmethyl)-1-(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 57398982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).