(3R,4S)-N-cyclopropyl-4-[3-(3-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3-carboxamide

C40H48FN3O4 — CID 143253646

IUPAC(3R,4S)-N-cyclopropyl-4-[3-(3-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CN(C3(OC(C)(C)C)CO3)CC[C@@H]2c2cccc(-c3cccc(F)c3)c2)C2CC2)c2ccccc21
InChIInChI=1S/C40H48FN3O4/c1-39(2,3)48-40(27-47-40)43-20-18-34(30-12-7-10-28(22-30)29-11-8-13-32(41)23-29)36(26-43)38(45)44(33-16-17-33)25-31-24-42(19-9-21-46-4)37-15-6-5-14-35(31)37/h5-8,10-15,22-24,33-34,36H,9,16-21,25-27H2,1-4H3/t34-,36+,40?/m1/s1
InChIKeyAEJRQUSSVFWLHD-BDMPXECUSA-N
MW653.84 g/mol
LogP7.58
Rot. Bonds12

About (3R,4S)-N-cyclopropyl-4-[3-(3-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-4-[3-(3-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3-carboxamide (PubChem CID 143253646) has the molecular formula C40H48FN3O4 and a molecular weight of 653.84 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-4-[3-(3-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-4-[3-(3-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3-carboxamide
PubChem CID143253646
Molecular FormulaC40H48FN3O4
Molecular Weight653.84 g/mol
Exact Mass653.36
IUPAC Name(3R,4S)-N-cyclopropyl-4-[3-(3-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CN(C3(OC(C)(C)C)CO3)CC[C@@H]2c2cccc(-c3cccc(F)c3)c2)C2CC2)c2ccccc21
InChIInChI=1S/C40H48FN3O4/c1-39(2,3)48-40(27-47-40)43-20-18-34(30-12-7-10-28(22-30)29-11-8-13-32(41)23-29)36(26-43)38(45)44(33-16-17-33)25-31-24-42(19-9-21-46-4)37-15-6-5-14-35(31)37/h5-8,10-15,22-24,33-34,36H,9,16-21,25-27H2,1-4H3/t34-,36+,40?/m1/s1
InChIKeyAEJRQUSSVFWLHD-BDMPXECUSA-N
XLogP7.58
TPSA59.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.84
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,4S)-N-cyclopropyl-4-[3-(3-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopropyl-4-[3-(3-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopropyl-4-[3-(3-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3-carboxamide (CID 143253646) is (3R,4S)-N-cyclopropyl-4-[3-(3-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-cyclopropyl-4-[3-(3-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopropyl-4-[3-(3-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3-carboxamide is COCCCn1cc(CN(C(=O)[C@H]2CN(C3(OC(C)(C)C)CO3)CC[C@@H]2c2cccc(-c3cccc(F)c3)c2)C2CC2)c2ccccc21.
What is the InChIKey of (3R,4S)-N-cyclopropyl-4-[3-(3-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3-carboxamide?
The InChIKey is AEJRQUSSVFWLHD-BDMPXECUSA-N. The full InChI is InChI=1S/C40H48FN3O4/c1-39(2,3)48-40(27-47-40)43-20-18-34(30-12-7-10-28(22-30)29-11-8-13-32(41)23-29)36(26-43)38(45)44(33-16-17-33)25-31-24-42(19-9-21-46-4)37-15-6-5-14-35(31)37/h5-8,10-15,22-24,33-34,36H,9,16-21,25-27H2,1-4H3/t34-,36+,40?/m1/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-4-[3-(3-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-4-[3-(3-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3-carboxamide has a molecular weight of 653.84 g/mol, XLogP of 7.58, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopropyl-4-[3-(3-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 143253646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).