(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide

C30H32FN3O2 — CID 56858142

IUPAC(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C30H32FN3O2/c31-26-9-6-10-27(16-26)36-21-23-15-24(30(35)32-14-13-22-7-2-1-3-8-22)19-34(18-23)20-25-17-33-29-12-5-4-11-28(25)29/h1-12,16-17,23-24,33H,13-15,18-21H2,(H,32,35)/t23-,24+/m0/s1
InChIKeyMRXIKXARGHECPU-BJKOFHAPSA-N
MW485.60 g/mol
LogP5.18
Rot. Bonds9

About (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide

(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide (PubChem CID 56858142) has the molecular formula C30H32FN3O2 and a molecular weight of 485.60 g/mol. Its IUPAC name is (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide
PubChem CID56858142
Molecular FormulaC30H32FN3O2
Molecular Weight485.60 g/mol
Exact Mass485.25
IUPAC Name(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C30H32FN3O2/c31-26-9-6-10-27(16-26)36-21-23-15-24(30(35)32-14-13-22-7-2-1-3-8-22)19-34(18-23)20-25-17-33-29-12-5-4-11-28(25)29/h1-12,16-17,23-24,33H,13-15,18-21H2,(H,32,35)/t23-,24+/m0/s1
InChIKeyMRXIKXARGHECPU-BJKOFHAPSA-N
XLogP5.18
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5S)-N-[2-(dimethylamino)ethyl]-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3-carboxamide
CID 56858925
(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-(2-hydroxyethyl)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxamide
CID 56853508
(3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide
CID 56852967
(3R,5S)-1-(1H-indol-3-ylmethyl)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 56859660
(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide
CID 56853754
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 56859078
(3S,5R)-5-N-(2,3-dihydro-1H-inden-5-yl)-3-N-[(3-fluorophenyl)methyl]-1-(1H-indol-3-ylmethyl)piperidine-3,5-dicarboxamide
CID 56859073
(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 56860922
1-N-[2-(1H-indol-3-yl)ethyl]-2-N-(2-phenylethyl)cyclopropane-1,2-dicarboxamide
CID 109137338
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 56855950
N-[3-(3-fluorophenyl)propyl]-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide
CID 91954637
(3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56853484

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide (CID 56858142) is (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide is O=C(NCCc1ccccc1)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide?
The InChIKey is MRXIKXARGHECPU-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H32FN3O2/c31-26-9-6-10-27(16-26)36-21-23-15-24(30(35)32-14-13-22-7-2-1-3-8-22)19-34(18-23)20-25-17-33-29-12-5-4-11-28(25)29/h1-12,16-17,23-24,33H,13-15,18-21H2,(H,32,35)/t23-,24+/m0/s1.
What are the key properties of (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide?
(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide has a molecular weight of 485.60 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(1H-indol-3-ylmethyl)-N-(2-phenylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 56858142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).